Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13456. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxo le\exo_product_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.64928 0.67065 1.46562 C 0.64929 -0.67071 1.46559 C 0.7655 -1.30237 0.09419 C 2.07843 -0.77324 -0.54826 C 2.07842 0.77331 -0.54822 C 0.76547 1.30238 0.09426 H 0.57582 1.30952 2.33104 H 0.57585 -1.30962 2.33097 H 0.74877 -2.40844 0.13992 H 2.94293 -1.15586 0.02275 H 2.94291 1.15592 0.02282 H 0.74872 2.40844 0.14003 H 2.18913 -1.16533 -1.57299 H 2.18911 1.16546 -1.57293 C -2.28511 -0.00003 0.34288 C -0.39064 -0.7793 -0.8016 C -0.39065 0.77933 -0.80157 H -2.06402 -0.00005 1.42014 H -0.37219 -1.23352 -1.81 H -0.37221 1.23359 -1.80994 H -3.3493 -0.00004 0.06884 O -1.68331 1.15232 -0.27703 O -1.68328 -1.15235 -0.27708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 estimate D2E/DX2 ! ! R2 R(1,6) 1.5143 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5143 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5545 estimate D2E/DX2 ! ! R7 R(3,9) 1.1071 estimate D2E/DX2 ! ! R8 R(3,16) 1.5533 estimate D2E/DX2 ! ! R9 R(4,5) 1.5466 estimate D2E/DX2 ! ! R10 R(4,10) 1.1045 estimate D2E/DX2 ! ! R11 R(4,13) 1.1028 estimate D2E/DX2 ! ! R12 R(5,6) 1.5545 estimate D2E/DX2 ! ! R13 R(5,11) 1.1045 estimate D2E/DX2 ! ! R14 R(5,14) 1.1028 estimate D2E/DX2 ! ! R15 R(6,12) 1.1071 estimate D2E/DX2 ! ! R16 R(6,17) 1.5533 estimate D2E/DX2 ! ! R17 R(15,18) 1.0997 estimate D2E/DX2 ! ! R18 R(15,21) 1.0989 estimate D2E/DX2 ! ! R19 R(15,22) 1.4403 estimate D2E/DX2 ! ! R20 R(15,23) 1.4403 estimate D2E/DX2 ! ! R21 R(16,17) 1.5586 estimate D2E/DX2 ! ! R22 R(16,19) 1.1061 estimate D2E/DX2 ! ! R23 R(16,23) 1.444 estimate D2E/DX2 ! ! R24 R(17,20) 1.1061 estimate D2E/DX2 ! ! R25 R(17,22) 1.444 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.6544 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.3388 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.0068 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.6543 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.3389 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.0068 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.2837 estimate D2E/DX2 ! ! A8 A(2,3,9) 112.2195 estimate D2E/DX2 ! ! A9 A(2,3,16) 108.9467 estimate D2E/DX2 ! ! A10 A(4,3,9) 111.7087 estimate D2E/DX2 ! ! A11 A(4,3,16) 106.0023 estimate D2E/DX2 ! ! A12 A(9,3,16) 110.4255 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.8991 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.2386 estimate D2E/DX2 ! ! A15 A(3,4,13) 110.3528 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.269 estimate D2E/DX2 ! ! A17 A(5,4,13) 110.829 estimate D2E/DX2 ! ! A18 A(10,4,13) 106.1816 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.899 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.2691 estimate D2E/DX2 ! ! A21 A(4,5,14) 110.8291 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.2386 estimate D2E/DX2 ! ! A23 A(6,5,14) 110.3528 estimate D2E/DX2 ! ! A24 A(11,5,14) 106.1816 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.2836 estimate D2E/DX2 ! ! A26 A(1,6,12) 112.2195 estimate D2E/DX2 ! ! A27 A(1,6,17) 108.9468 estimate D2E/DX2 ! ! A28 A(5,6,12) 111.7087 estimate D2E/DX2 ! ! A29 A(5,6,17) 106.0023 estimate D2E/DX2 ! ! A30 A(12,6,17) 110.4256 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.0388 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.7327 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.7326 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.2962 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.2963 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.2759 estimate D2E/DX2 ! ! A37 A(3,16,17) 109.6785 estimate D2E/DX2 ! ! A38 A(3,16,19) 112.0281 estimate D2E/DX2 ! ! A39 A(3,16,23) 111.704 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.2462 estimate D2E/DX2 ! ! A41 A(17,16,23) 104.9702 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.8859 estimate D2E/DX2 ! ! A43 A(6,17,16) 109.6785 estimate D2E/DX2 ! ! A44 A(6,17,20) 112.028 estimate D2E/DX2 ! ! A45 A(6,17,22) 111.704 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.2463 estimate D2E/DX2 ! ! A47 A(16,17,22) 104.9703 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.8859 estimate D2E/DX2 ! ! A49 A(15,22,17) 108.8882 estimate D2E/DX2 ! ! A50 A(15,23,16) 108.8882 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9918 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9917 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -57.6542 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.2832 estimate D2E/DX2 ! ! D7 D(2,1,6,17) 56.6805 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 122.3534 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -0.7093 estimate D2E/DX2 ! ! D10 D(7,1,6,17) -123.3119 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 57.6542 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -179.2831 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -56.6805 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -122.3534 estimate D2E/DX2 ! ! D15 D(8,2,3,9) 0.7093 estimate D2E/DX2 ! ! D16 D(8,2,3,16) 123.3119 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -54.7433 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 66.3576 estimate D2E/DX2 ! ! D19 D(2,3,4,13) -177.265 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -178.1205 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -57.0197 estimate D2E/DX2 ! ! D22 D(9,3,4,13) 59.3578 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 61.5514 estimate D2E/DX2 ! ! D24 D(16,3,4,10) -177.3478 estimate D2E/DX2 ! ! D25 D(16,3,4,13) -60.9703 estimate D2E/DX2 ! ! D26 D(2,3,16,17) 53.7605 estimate D2E/DX2 ! ! D27 D(2,3,16,19) -178.2751 estimate D2E/DX2 ! ! D28 D(2,3,16,23) -62.1915 estimate D2E/DX2 ! ! D29 D(4,3,16,17) -61.4051 estimate D2E/DX2 ! ! D30 D(4,3,16,19) 66.5592 estimate D2E/DX2 ! ! D31 D(4,3,16,23) -177.3572 estimate D2E/DX2 ! ! D32 D(9,3,16,17) 177.4358 estimate D2E/DX2 ! ! D33 D(9,3,16,19) -54.5999 estimate D2E/DX2 ! ! D34 D(9,3,16,23) 61.4837 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -0.0002 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 120.4796 estimate D2E/DX2 ! ! D37 D(3,4,5,14) -122.2397 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -120.48 estimate D2E/DX2 ! ! D39 D(10,4,5,11) -0.0002 estimate D2E/DX2 ! ! D40 D(10,4,5,14) 117.2804 estimate D2E/DX2 ! ! D41 D(13,4,5,6) 122.2394 estimate D2E/DX2 ! ! D42 D(13,4,5,11) -117.2808 estimate D2E/DX2 ! ! D43 D(13,4,5,14) -0.0001 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 54.7435 estimate D2E/DX2 ! ! D45 D(4,5,6,12) 178.1207 estimate D2E/DX2 ! ! D46 D(4,5,6,17) -61.5512 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -66.3573 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 57.0199 estimate D2E/DX2 ! ! D49 D(11,5,6,17) 177.348 estimate D2E/DX2 ! ! D50 D(14,5,6,1) 177.2652 estimate D2E/DX2 ! ! D51 D(14,5,6,12) -59.3576 estimate D2E/DX2 ! ! D52 D(14,5,6,17) 60.9705 estimate D2E/DX2 ! ! D53 D(1,6,17,16) -53.7602 estimate D2E/DX2 ! ! D54 D(1,6,17,20) 178.2755 estimate D2E/DX2 ! ! D55 D(1,6,17,22) 62.1919 estimate D2E/DX2 ! ! D56 D(5,6,17,16) 61.4054 estimate D2E/DX2 ! ! D57 D(5,6,17,20) -66.5589 estimate D2E/DX2 ! ! D58 D(5,6,17,22) 177.3575 estimate D2E/DX2 ! ! D59 D(12,6,17,16) -177.4355 estimate D2E/DX2 ! ! D60 D(12,6,17,20) 54.6002 estimate D2E/DX2 ! ! D61 D(12,6,17,22) -61.4834 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 94.2856 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -138.8339 estimate D2E/DX2 ! ! D64 D(23,15,22,17) -24.2951 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -94.2858 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 138.8337 estimate D2E/DX2 ! ! D67 D(22,15,23,16) 24.2949 estimate D2E/DX2 ! ! D68 D(3,16,17,6) -0.0002 estimate D2E/DX2 ! ! D69 D(3,16,17,20) 126.7217 estimate D2E/DX2 ! ! D70 D(3,16,17,22) -120.1443 estimate D2E/DX2 ! ! D71 D(19,16,17,6) -126.7222 estimate D2E/DX2 ! ! D72 D(19,16,17,20) -0.0003 estimate D2E/DX2 ! ! D73 D(19,16,17,22) 113.1338 estimate D2E/DX2 ! ! D74 D(23,16,17,6) 120.1437 estimate D2E/DX2 ! ! D75 D(23,16,17,20) -113.1343 estimate D2E/DX2 ! ! D76 D(23,16,17,22) -0.0003 estimate D2E/DX2 ! ! D77 D(3,16,23,15) 103.9877 estimate D2E/DX2 ! ! D78 D(17,16,23,15) -14.8022 estimate D2E/DX2 ! ! D79 D(19,16,23,15) -135.0663 estimate D2E/DX2 ! ! D80 D(6,17,22,15) -103.9873 estimate D2E/DX2 ! ! D81 D(16,17,22,15) 14.8027 estimate D2E/DX2 ! ! D82 D(20,17,22,15) 135.0668 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649278 0.670648 1.465624 2 6 0 0.649294 -0.670707 1.465592 3 6 0 0.765503 -1.302370 0.094192 4 6 0 2.078432 -0.773239 -0.548261 5 6 0 2.078416 0.773311 -0.548221 6 6 0 0.765473 1.302381 0.094256 7 1 0 0.575817 1.309516 2.331037 8 1 0 0.575849 -1.309620 2.330973 9 1 0 0.748770 -2.408436 0.139915 10 1 0 2.942931 -1.155859 0.022754 11 1 0 2.942905 1.155920 0.022817 12 1 0 0.748715 2.408443 0.140033 13 1 0 2.189130 -1.165328 -1.572991 14 1 0 2.189108 1.165456 -1.572930 15 6 0 -2.285114 -0.000029 0.342876 16 6 0 -0.390636 -0.779303 -0.801604 17 6 0 -0.390652 0.779331 -0.801569 18 1 0 -2.064020 -0.000049 1.420135 19 1 0 -0.372191 -1.233519 -1.809995 20 1 0 -0.372211 1.233593 -1.809939 21 1 0 -3.349301 -0.000035 0.068836 22 8 0 -1.683307 1.152324 -0.277034 23 8 0 -1.683281 -1.152345 -0.277080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341355 0.000000 3 C 2.405646 1.514345 0.000000 4 C 2.860598 2.471549 1.554512 0.000000 5 C 2.471547 2.860598 2.538678 1.546550 0.000000 6 C 1.514344 2.405647 2.604751 2.538678 1.554513 7 H 1.078188 2.162331 3.444039 3.858248 3.291724 8 H 2.162333 1.078187 2.244819 3.291724 3.858247 9 H 3.353828 2.187925 1.107137 2.217083 3.516391 10 H 3.267850 2.752803 2.183520 1.104452 2.189771 11 H 2.752800 3.267846 3.284717 2.189771 1.104452 12 H 2.187924 3.353827 3.711134 3.516390 2.217083 13 H 3.869772 3.442199 2.196587 1.102751 2.195617 14 H 3.442197 3.869772 3.300926 2.195617 1.102751 15 C 3.212636 3.212639 3.326289 4.520234 4.520233 16 C 2.885152 2.496683 1.553289 2.482039 2.927632 17 C 2.496684 2.885155 2.544123 2.927629 2.482039 18 H 2.795334 2.795339 3.385316 4.651055 4.651052 19 H 3.924147 3.477019 2.219238 2.794527 3.409533 20 H 3.477019 3.924148 3.369157 3.409524 2.794524 21 H 4.288294 4.288297 4.316055 5.517150 5.517149 22 O 2.951241 3.435290 3.487119 4.234624 3.790482 23 O 3.435281 2.951235 2.481309 3.790481 4.234623 6 7 8 9 10 6 C 0.000000 7 H 2.244818 0.000000 8 H 3.444040 2.619136 0.000000 9 H 3.711135 4.319039 2.457241 0.000000 10 H 3.284719 4.124254 3.309773 2.529233 0.000000 11 H 2.183521 3.309770 4.124249 4.187192 2.311779 12 H 1.107136 2.457241 4.319038 4.816879 4.187193 13 H 3.300924 4.895821 4.226633 2.560078 1.764853 14 H 2.196587 4.226632 4.895821 4.216766 2.915984 15 C 3.326284 3.721911 3.721917 3.878926 5.363849 16 C 2.544123 3.887240 3.320899 2.199722 3.454566 17 C 1.553290 3.320900 3.887243 3.513763 3.941731 18 H 3.385308 3.084387 3.084398 3.918045 5.325235 19 H 3.369160 4.951151 4.248787 2.537545 3.788804 20 H 2.219238 4.248788 4.951152 4.280526 4.478662 21 H 4.316051 4.715827 4.715833 4.753907 6.397674 22 O 2.481310 3.454039 4.238709 4.332188 5.178770 23 O 3.487114 4.238698 3.454033 2.768848 4.635920 11 12 13 14 15 11 H 0.000000 12 H 2.529234 0.000000 13 H 2.915986 4.216762 0.000000 14 H 1.764854 2.560076 2.330784 0.000000 15 C 5.363845 3.878918 5.004731 5.004731 0.000000 16 C 3.941732 3.513762 2.720155 3.321462 2.346519 17 C 3.454567 2.199722 3.321455 2.720157 2.346517 18 H 5.325229 3.918032 5.329725 5.329722 1.099713 19 H 4.478669 4.280529 2.573167 3.517319 3.132990 20 H 3.788802 2.537546 3.517305 2.573164 3.132991 21 H 6.397672 4.753901 5.893023 5.893025 1.098905 22 O 4.635921 2.768846 4.695400 4.083518 1.440270 23 O 5.178766 4.332182 4.083518 4.695405 1.440271 16 17 18 19 20 16 C 0.000000 17 C 1.558634 0.000000 18 H 2.888525 2.888523 0.000000 19 H 1.106122 2.251406 3.849347 0.000000 20 H 2.251406 1.106121 3.849346 2.467112 0.000000 21 H 3.180978 3.180978 1.864928 3.730238 3.730241 22 O 2.382720 1.444028 2.086454 3.124299 2.018756 23 O 1.444028 2.382719 2.086453 2.018756 3.124302 21 22 23 21 H 0.000000 22 O 2.055017 0.000000 23 O 2.055018 2.304669 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602109 0.670672 1.470020 2 6 0 0.602112 -0.670683 1.470016 3 6 0 0.724299 -1.302376 0.099149 4 6 0 2.040025 -0.773270 -0.537579 5 6 0 2.040024 0.773280 -0.537571 6 6 0 0.724294 1.302375 0.099159 7 1 0 0.524878 1.309559 2.335091 8 1 0 0.524885 -1.309577 2.335081 9 1 0 0.707356 -2.408440 0.144821 10 1 0 2.902020 -1.155887 0.037212 11 1 0 2.902016 1.155892 0.037227 12 1 0 0.707347 2.408439 0.144839 13 1 0 2.155190 -1.165382 -1.561808 14 1 0 2.155191 1.165402 -1.561795 15 6 0 -2.327361 0.000000 0.334489 16 6 0 -0.427914 -0.779316 -0.801695 17 6 0 -0.427915 0.779318 -0.801693 18 1 0 -2.110971 0.000000 1.412703 19 1 0 -0.405073 -1.233553 -1.809987 20 1 0 -0.405069 1.233559 -1.809982 21 1 0 -3.390342 -0.000002 0.055808 22 8 0 -1.722843 1.152334 -0.282812 23 8 0 -1.722840 -1.152335 -0.282810 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267732 1.1684978 1.0611344 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.137821187745 1.267386473227 2.777934574012 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.137827216150 -1.267407124633 2.777926797650 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.368727371646 -2.461133151110 0.187364244662 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.855088251701 -1.461269426518 -1.015876801330 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.855085900766 1.461286525391 -1.015861948075 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.368717672017 2.461132885018 0.187382868783 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.991875521917 2.474707336233 4.412681657689 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.991888738532 -2.474742410345 4.412663613755 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.336709607767 -4.551292877733 0.273672707020 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 5.484022632938 -2.184309641629 0.070319816395 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 5.484015155590 2.184319549928 0.070348064198 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.336692576754 4.551289250762 0.273706484741 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 4.072719444330 -2.202252492874 -2.951389074989 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 4.072719889025 2.202290943678 -2.951365318342 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -4.398075646397 -0.000000434186 0.632093501974 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -0.808640304902 -1.472694051919 -1.514984467928 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 -0.808642394147 1.472697350378 -1.514979536737 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -3.989157182418 0.000000074484 2.669622065605 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -0.765476245758 -2.331077824934 -3.420379220160 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -0.765469493327 2.331088195562 -3.420370237708 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -6.406818339850 -0.000003300612 0.105461029424 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 -3.255702347987 2.177595926769 -0.534437235917 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 -3.255694881136 -2.177597311320 -0.534433637295 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9874077823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056270615 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9970 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63755 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53878 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 1 1 C 1S 0.18636 -0.23379 -0.03720 0.40553 -0.16680 2 1PX -0.00680 -0.02727 0.00483 0.00420 -0.01026 3 1PY -0.04464 0.05454 -0.02885 -0.13048 -0.12683 4 1PZ -0.07820 0.07956 0.02211 0.03204 0.07901 5 2 C 1S 0.18636 -0.23379 0.03720 0.40553 0.16681 6 1PX -0.00680 -0.02727 -0.00483 0.00420 0.01026 7 1PY 0.04464 -0.05454 -0.02885 0.13048 -0.12683 8 1PZ -0.07820 0.07956 -0.02211 0.03204 -0.07901 9 3 C 1S 0.23211 -0.27102 0.11100 0.00649 0.43033 10 1PX -0.03465 -0.05171 -0.04111 0.03701 0.01618 11 1PY 0.07920 -0.07872 -0.00673 0.02619 -0.02832 12 1PZ -0.01073 -0.00224 -0.01361 0.17181 -0.01697 13 4 C 1S 0.15686 -0.28628 0.03047 -0.07633 0.22737 14 1PX -0.05725 0.06257 -0.01678 0.01053 -0.07489 15 1PY 0.02734 -0.04721 -0.01895 -0.00883 -0.13150 16 1PZ 0.02201 -0.03371 0.00455 0.05678 0.03234 17 5 C 1S 0.15686 -0.28628 -0.03047 -0.07633 -0.22737 18 1PX -0.05725 0.06256 0.01678 0.01053 0.07489 19 1PY -0.02734 0.04721 -0.01895 0.00883 -0.13150 20 1PZ 0.02201 -0.03371 -0.00455 0.05678 -0.03234 21 6 C 1S 0.23211 -0.27102 -0.11100 0.00650 -0.43033 22 1PX -0.03465 -0.05171 0.04111 0.03701 -0.01618 23 1PY -0.07920 0.07872 -0.00673 -0.02619 -0.02832 24 1PZ -0.01073 -0.00224 0.01361 0.17181 0.01698 25 7 H 1S 0.04956 -0.06536 -0.01751 0.16352 -0.08315 26 8 H 1S 0.04956 -0.06536 0.01751 0.16352 0.08315 27 9 H 1S 0.07151 -0.08577 0.05453 -0.00644 0.20687 28 10 H 1S 0.05402 -0.10951 0.01240 -0.01300 0.10527 29 11 H 1S 0.05402 -0.10951 -0.01240 -0.01300 -0.10527 30 12 H 1S 0.07151 -0.08577 -0.05453 -0.00643 -0.20687 31 13 H 1S 0.05818 -0.10692 0.01545 -0.06233 0.10920 32 14 H 1S 0.05818 -0.10692 -0.01546 -0.06232 -0.10920 33 15 C 1S 0.25577 0.27682 0.00000 0.30447 0.00000 34 1PX 0.12937 0.08127 0.00000 -0.02967 0.00000 35 1PY 0.00000 0.00000 -0.25044 0.00000 0.12148 36 1PZ -0.08769 -0.09078 0.00000 0.02267 0.00000 37 16 C 1S 0.33689 -0.03950 0.18854 -0.31428 0.17605 38 1PX -0.05510 -0.18242 -0.11507 0.00594 0.11460 39 1PY 0.06919 0.00226 -0.10436 -0.03598 -0.10012 40 1PZ 0.08026 -0.00001 0.06237 0.07150 0.02953 41 17 C 1S 0.33689 -0.03950 -0.18854 -0.31428 -0.17606 42 1PX -0.05510 -0.18242 0.11507 0.00594 -0.11460 43 1PY -0.06919 -0.00226 -0.10436 0.03598 -0.10012 44 1PZ 0.08026 -0.00001 -0.06237 0.07150 -0.02953 45 18 H 1S 0.09313 0.08481 0.00000 0.14898 0.00000 46 19 H 1S 0.10649 -0.02198 0.07520 -0.16467 0.08890 47 20 H 1S 0.10649 -0.02198 -0.07520 -0.16467 -0.08890 48 21 H 1S 0.06989 0.09616 0.00000 0.14397 0.00000 49 22 O 1S 0.35824 0.34673 -0.60363 0.01733 0.18710 50 1PX 0.08947 -0.01304 -0.08236 -0.16320 -0.08228 51 1PY -0.15966 -0.13615 0.07759 -0.05784 -0.04049 52 1PZ 0.00487 0.02165 -0.00301 0.12112 0.03355 53 23 O 1S 0.35824 0.34673 0.60363 0.01733 -0.18710 54 1PX 0.08947 -0.01304 0.08236 -0.16320 0.08227 55 1PY 0.15966 0.13615 0.07759 0.05784 -0.04049 56 1PZ 0.00487 0.02165 0.00301 0.12112 -0.03355 6 7 8 9 10 O O O O O Eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 1 1 C 1S -0.24285 -0.11356 0.09912 -0.15133 0.31420 2 1PX 0.03842 -0.02945 0.02629 0.01237 -0.01462 3 1PY 0.07583 0.04374 0.07198 0.18202 0.22666 4 1PZ -0.01185 -0.05698 -0.00628 -0.19073 -0.00005 5 2 C 1S -0.24286 -0.11356 -0.09912 -0.15133 -0.31419 6 1PX 0.03842 -0.02945 -0.02629 0.01237 0.01462 7 1PY -0.07583 -0.04374 0.07198 -0.18201 0.22666 8 1PZ -0.01185 -0.05698 0.00628 -0.19074 0.00005 9 3 C 1S -0.02883 0.08353 -0.05506 0.34754 -0.09685 10 1PX 0.15389 -0.07558 -0.18666 -0.00995 0.11872 11 1PY -0.01447 0.02064 0.00706 -0.12656 0.00993 12 1PZ -0.07324 -0.07158 -0.09436 0.01799 -0.23818 13 4 C 1S 0.40895 -0.14002 -0.21834 -0.11660 0.30445 14 1PX 0.06037 -0.08875 -0.02118 -0.13969 0.04020 15 1PY 0.08166 -0.03759 0.11856 -0.11914 -0.16061 16 1PZ -0.02933 -0.00887 -0.02733 0.08496 -0.06064 17 5 C 1S 0.40895 -0.14002 0.21834 -0.11661 -0.30445 18 1PX 0.06037 -0.08875 0.02118 -0.13969 -0.04019 19 1PY -0.08166 0.03759 0.11856 0.11914 -0.16062 20 1PZ -0.02933 -0.00887 0.02733 0.08497 0.06064 21 6 C 1S -0.02883 0.08353 0.05506 0.34754 0.09685 22 1PX 0.15389 -0.07558 0.18666 -0.00995 -0.11872 23 1PY 0.01448 -0.02064 0.00706 0.12656 0.00992 24 1PZ 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0.98123 25 7 H 1S 0.85460 26 8 H 1S 0.85460 27 9 H 1S 0.85897 28 10 H 1S 0.85861 29 11 H 1S 0.85861 30 12 H 1S 0.85897 31 13 H 1S 0.86785 32 14 H 1S 0.86785 33 15 C 1S 1.12130 34 1PX 0.98369 35 1PY 0.68514 36 1PZ 0.98316 37 16 C 1S 1.12688 38 1PX 0.79785 39 1PY 0.96707 40 1PZ 1.00731 41 17 C 1S 1.12688 42 1PX 0.79785 43 1PY 0.96707 44 1PZ 1.00731 45 18 H 1S 0.88392 46 19 H 1S 0.86271 47 20 H 1S 0.86271 48 21 H 1S 0.86574 49 22 O 1S 1.85963 50 1PX 1.39043 51 1PY 1.44179 52 1PZ 1.79207 53 23 O 1S 1.85963 54 1PX 1.39044 55 1PY 1.44179 56 1PZ 1.79207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159085 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159084 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271159 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271159 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122500 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867850 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867850 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773290 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899108 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899108 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883921 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862709 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862709 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865744 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483925 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483926 Mulliken charges: 1 1 C -0.159085 2 C -0.159084 3 C -0.122500 4 C -0.271159 5 C -0.271159 6 C -0.122500 7 H 0.145401 8 H 0.145401 9 H 0.141026 10 H 0.141386 11 H 0.141386 12 H 0.141026 13 H 0.132150 14 H 0.132150 15 C 0.226710 16 C 0.100892 17 C 0.100892 18 H 0.116079 19 H 0.137291 20 H 0.137291 21 H 0.134256 22 O -0.483925 23 O -0.483926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013685 2 C -0.013684 3 C 0.018526 4 C 0.002377 5 C 0.002377 6 C 0.018526 15 C 0.477045 16 C 0.238183 17 C 0.238183 22 O -0.483925 23 O -0.483926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2728 Y= 0.0000 Z= -0.0432 Tot= 2.2732 N-N= 3.879874077823D+02 E-N=-6.995770554112D+02 KE=-3.767439009010D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160866 -1.096090 2 O -1.105649 -1.060590 3 O -1.044015 -0.880838 4 O -0.965131 -0.968949 5 O -0.960599 -0.977914 6 O -0.952138 -0.970370 7 O -0.857263 -0.813600 8 O -0.802425 -0.762377 9 O -0.776100 -0.784104 10 O -0.764520 -0.803401 11 O -0.664083 -0.665870 12 O -0.639192 -0.620195 13 O -0.637548 -0.600648 14 O -0.617101 -0.571960 15 O -0.586814 -0.570277 16 O -0.558309 -0.553476 17 O -0.538779 -0.536009 18 O -0.519187 -0.512630 19 O -0.514951 -0.473704 20 O -0.509286 -0.489397 21 O -0.488228 -0.484703 22 O -0.485450 -0.504010 23 O -0.472104 -0.407363 24 O -0.469545 -0.454709 25 O -0.442201 -0.413395 26 O -0.418465 -0.423984 27 O -0.415922 -0.435090 28 O -0.380617 -0.365298 29 O -0.378899 -0.316803 30 O -0.350357 -0.319441 31 V 0.037033 -0.293500 32 V 0.061542 -0.199143 33 V 0.081771 -0.167068 34 V 0.113616 -0.178108 35 V 0.122884 -0.229320 36 V 0.126011 -0.214234 37 V 0.132962 -0.196246 38 V 0.135859 -0.212060 39 V 0.141738 -0.219163 40 V 0.148372 -0.205002 41 V 0.155023 -0.244251 42 V 0.165020 -0.119975 43 V 0.171564 -0.229256 44 V 0.190361 -0.272723 45 V 0.191048 -0.275536 46 V 0.195644 -0.269788 47 V 0.200166 -0.243904 48 V 0.203340 -0.252155 49 V 0.208833 -0.260443 50 V 0.209826 -0.273716 51 V 0.212797 -0.248365 52 V 0.224449 -0.266563 53 V 0.224962 -0.246064 54 V 0.227064 -0.257683 55 V 0.227441 -0.255292 56 V 0.230148 -0.230098 Total kinetic energy from orbitals=-3.767439009010D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016431 0.000008329 -0.000002819 2 6 -0.000016255 -0.000008551 -0.000003562 3 6 -0.000014530 -0.000001667 -0.000009183 4 6 0.000000941 -0.000001969 0.000021861 5 6 0.000000569 0.000002176 0.000022076 6 6 -0.000014192 0.000000968 -0.000009831 7 1 -0.000001734 -0.000000879 -0.000002767 8 1 -0.000001774 0.000001000 -0.000002727 9 1 -0.000000566 0.000000989 -0.000000579 10 1 -0.000003588 0.000000699 0.000001705 11 1 -0.000003697 -0.000000776 0.000001602 12 1 -0.000000614 -0.000000339 -0.000000580 13 1 0.000000952 0.000000835 0.000005133 14 1 0.000001015 -0.000000860 0.000005079 15 6 0.000050766 -0.000000338 0.000036640 16 6 -0.000032670 -0.000007573 -0.000036228 17 6 -0.000032388 0.000007843 -0.000035883 18 1 -0.000056028 0.000000035 -0.000373420 19 1 0.000004071 0.000003698 -0.000000823 20 1 0.000003994 -0.000003647 -0.000000928 21 1 0.000385212 -0.000000055 0.000095489 22 8 -0.000126258 -0.000216084 0.000144766 23 8 -0.000126797 0.000216164 0.000144978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385212 RMS 0.000083293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396854 RMS 0.000057565 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01314 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03987 0.04480 0.04522 0.04906 0.04912 Eigenvalues --- 0.04916 0.05036 0.05514 0.06867 0.07305 Eigenvalues --- 0.07635 0.07751 0.07843 0.07857 0.08365 Eigenvalues --- 0.08526 0.08780 0.09458 0.10152 0.10228 Eigenvalues --- 0.11378 0.11856 0.12319 0.16000 0.16000 Eigenvalues --- 0.16729 0.18436 0.20530 0.23540 0.24177 Eigenvalues --- 0.25528 0.25753 0.27097 0.27425 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33194 0.33195 0.33380 0.33380 0.33714 Eigenvalues --- 0.33804 0.35839 0.36012 0.36214 0.36214 Eigenvalues --- 0.38974 0.39092 0.50961 RFO step: Lambda=-2.29813159D-06 EMin= 3.63877523D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00123346 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53479 -0.00001 0.00000 0.00003 0.00003 2.53483 R2 2.86170 -0.00001 0.00000 0.00000 0.00000 2.86170 R3 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R4 2.86170 -0.00001 0.00000 0.00000 0.00000 2.86170 R5 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R6 2.93760 -0.00001 0.00000 -0.00007 -0.00007 2.93754 R7 2.09219 0.00000 0.00000 0.00000 0.00000 2.09218 R8 2.93529 -0.00002 0.00000 -0.00006 -0.00006 2.93523 R9 2.92256 0.00002 0.00000 -0.00005 -0.00005 2.92251 R10 2.08711 0.00000 0.00000 -0.00001 -0.00001 2.08711 R11 2.08390 0.00000 0.00000 -0.00001 -0.00001 2.08388 R12 2.93760 -0.00001 0.00000 -0.00007 -0.00007 2.93754 R13 2.08711 0.00000 0.00000 -0.00001 -0.00001 2.08711 R14 2.08390 0.00000 0.00000 -0.00001 -0.00001 2.08388 R15 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R16 2.93529 -0.00002 0.00000 -0.00006 -0.00006 2.93523 R17 2.07816 -0.00038 0.00000 -0.00112 -0.00112 2.07704 R18 2.07663 -0.00040 0.00000 -0.00117 -0.00117 2.07546 R19 2.72172 -0.00026 0.00000 -0.00079 -0.00079 2.72092 R20 2.72172 -0.00026 0.00000 -0.00080 -0.00080 2.72092 R21 2.94539 -0.00005 0.00000 0.00007 0.00007 2.94547 R22 2.09027 0.00000 0.00000 0.00000 0.00000 2.09026 R23 2.72882 -0.00006 0.00000 -0.00011 -0.00011 2.72870 R24 2.09027 0.00000 0.00000 0.00000 0.00000 2.09026 R25 2.72882 -0.00006 0.00000 -0.00011 -0.00011 2.72870 A1 2.00110 0.00000 0.00000 -0.00001 -0.00001 2.00109 A2 2.20503 0.00000 0.00000 0.00001 0.00001 2.20504 A3 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A4 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00109 A5 2.20503 0.00000 0.00000 0.00001 0.00001 2.20504 A6 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A7 1.87245 0.00000 0.00000 -0.00003 -0.00003 1.87242 A8 1.95860 0.00000 0.00000 -0.00001 -0.00001 1.95859 A9 1.90148 -0.00002 0.00000 -0.00028 -0.00028 1.90120 A10 1.94968 0.00001 0.00000 0.00001 0.00001 1.94969 A11 1.85009 0.00002 0.00000 0.00034 0.00034 1.85043 A12 1.92729 0.00000 0.00000 -0.00001 -0.00001 1.92728 A13 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A14 1.90657 0.00000 0.00000 -0.00005 -0.00005 1.90653 A15 1.92602 0.00000 0.00000 0.00002 0.00002 1.92604 A16 1.92456 0.00001 0.00000 -0.00002 -0.00002 1.92454 A17 1.93433 0.00000 0.00000 0.00002 0.00002 1.93435 A18 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 A19 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A20 1.92456 0.00001 0.00000 -0.00002 -0.00002 1.92454 A21 1.93433 0.00000 0.00000 0.00002 0.00002 1.93435 A22 1.90657 0.00000 0.00000 -0.00005 -0.00005 1.90653 A23 1.92602 0.00000 0.00000 0.00002 0.00002 1.92604 A24 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 A25 1.87245 0.00000 0.00000 -0.00003 -0.00003 1.87242 A26 1.95860 0.00000 0.00000 -0.00001 -0.00001 1.95859 A27 1.90148 -0.00002 0.00000 -0.00028 -0.00028 1.90120 A28 1.94968 0.00001 0.00000 0.00001 0.00001 1.94969 A29 1.85009 0.00002 0.00000 0.00034 0.00034 1.85043 A30 1.92729 0.00000 0.00000 -0.00001 -0.00001 1.92728 A31 2.02526 0.00001 0.00000 0.00008 0.00008 2.02534 A32 1.91520 -0.00002 0.00000 0.00003 0.00003 1.91523 A33 1.91520 -0.00002 0.00000 0.00003 0.00003 1.91523 A34 1.87267 -0.00005 0.00000 -0.00016 -0.00016 1.87252 A35 1.87267 -0.00005 0.00000 -0.00016 -0.00016 1.87252 A36 1.85486 0.00014 0.00000 0.00018 0.00018 1.85504 A37 1.91425 0.00001 0.00000 -0.00001 -0.00001 1.91425 A38 1.95526 0.00002 0.00000 0.00035 0.00035 1.95561 A39 1.94960 -0.00004 0.00000 -0.00075 -0.00075 1.94885 A40 1.99397 -0.00001 0.00000 0.00018 0.00018 1.99416 A41 1.83208 -0.00002 0.00000 -0.00019 -0.00019 1.83189 A42 1.81315 0.00004 0.00000 0.00035 0.00035 1.81350 A43 1.91425 0.00001 0.00000 -0.00001 -0.00001 1.91425 A44 1.95526 0.00002 0.00000 0.00035 0.00035 1.95560 A45 1.94960 -0.00004 0.00000 -0.00075 -0.00075 1.94885 A46 1.99397 -0.00001 0.00000 0.00018 0.00018 1.99416 A47 1.83208 -0.00002 0.00000 -0.00019 -0.00019 1.83189 A48 1.81315 0.00004 0.00000 0.00035 0.00035 1.81350 A49 1.90046 -0.00006 0.00000 -0.00034 -0.00034 1.90012 A50 1.90046 -0.00006 0.00000 -0.00034 -0.00034 1.90012 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14145 0.00000 0.00000 0.00005 0.00005 -3.14140 D3 3.14145 0.00000 0.00000 -0.00005 -0.00005 3.14140 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00626 -0.00001 0.00000 -0.00001 -0.00001 -1.00626 D6 3.12908 -0.00001 0.00000 0.00001 0.00001 3.12909 D7 0.98926 0.00000 0.00000 0.00023 0.00023 0.98949 D8 2.13547 0.00000 0.00000 0.00004 0.00004 2.13551 D9 -0.01238 -0.00001 0.00000 0.00005 0.00005 -0.01233 D10 -2.15220 0.00001 0.00000 0.00027 0.00027 -2.15192 D11 1.00626 0.00001 0.00000 0.00001 0.00001 1.00626 D12 -3.12908 0.00001 0.00000 -0.00001 -0.00001 -3.12909 D13 -0.98926 0.00000 0.00000 -0.00023 -0.00023 -0.98949 D14 -2.13547 0.00000 0.00000 -0.00004 -0.00004 -2.13550 D15 0.01238 0.00001 0.00000 -0.00005 -0.00005 0.01233 D16 2.15220 -0.00001 0.00000 -0.00027 -0.00027 2.15192 D17 -0.95545 0.00000 0.00000 -0.00002 -0.00002 -0.95547 D18 1.15816 0.00000 0.00000 -0.00006 -0.00006 1.15810 D19 -3.09386 0.00000 0.00000 -0.00007 -0.00007 -3.09393 D20 -3.10879 0.00000 0.00000 0.00001 0.00001 -3.10878 D21 -0.99518 0.00000 0.00000 -0.00003 -0.00003 -0.99521 D22 1.03599 0.00000 0.00000 -0.00004 -0.00004 1.03595 D23 1.07427 -0.00002 0.00000 -0.00019 -0.00019 1.07408 D24 -3.09530 -0.00002 0.00000 -0.00023 -0.00023 -3.09554 D25 -1.06413 -0.00001 0.00000 -0.00025 -0.00025 -1.06438 D26 0.93830 0.00001 0.00000 0.00021 0.00021 0.93851 D27 -3.11149 0.00001 0.00000 0.00071 0.00071 -3.11077 D28 -1.08545 0.00005 0.00000 0.00089 0.00089 -1.08456 D29 -1.07172 0.00001 0.00000 0.00021 0.00021 -1.07152 D30 1.16168 0.00002 0.00000 0.00071 0.00071 1.16239 D31 -3.09547 0.00005 0.00000 0.00089 0.00089 -3.09458 D32 3.09684 -0.00001 0.00000 -0.00001 -0.00001 3.09683 D33 -0.95295 0.00000 0.00000 0.00050 0.00050 -0.95245 D34 1.07309 0.00003 0.00000 0.00067 0.00067 1.07377 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10277 0.00000 0.00000 -0.00005 -0.00005 2.10271 D37 -2.13349 0.00000 0.00000 -0.00005 -0.00005 -2.13354 D38 -2.10277 0.00000 0.00000 0.00006 0.00006 -2.10271 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.04693 0.00000 0.00000 0.00001 0.00001 2.04694 D41 2.13348 0.00000 0.00000 0.00005 0.00005 2.13353 D42 -2.04694 0.00000 0.00000 0.00000 0.00000 -2.04694 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95545 0.00000 0.00000 0.00002 0.00002 0.95547 D45 3.10879 0.00000 0.00000 -0.00001 -0.00001 3.10878 D46 -1.07427 0.00002 0.00000 0.00019 0.00019 -1.07408 D47 -1.15815 0.00000 0.00000 0.00006 0.00006 -1.15810 D48 0.99519 0.00000 0.00000 0.00003 0.00003 0.99521 D49 3.09531 0.00002 0.00000 0.00023 0.00023 3.09554 D50 3.09386 0.00000 0.00000 0.00007 0.00007 3.09393 D51 -1.03598 0.00000 0.00000 0.00004 0.00004 -1.03594 D52 1.06414 0.00001 0.00000 0.00024 0.00024 1.06438 D53 -0.93829 -0.00001 0.00000 -0.00021 -0.00021 -0.93850 D54 3.11149 -0.00001 0.00000 -0.00072 -0.00072 3.11078 D55 1.08545 -0.00005 0.00000 -0.00089 -0.00089 1.08456 D56 1.07173 -0.00001 0.00000 -0.00021 -0.00021 1.07152 D57 -1.16167 -0.00002 0.00000 -0.00072 -0.00072 -1.16239 D58 3.09547 -0.00005 0.00000 -0.00089 -0.00089 3.09458 D59 -3.09683 0.00001 0.00000 0.00000 0.00000 -3.09683 D60 0.95295 0.00000 0.00000 -0.00050 -0.00050 0.95245 D61 -1.07309 -0.00003 0.00000 -0.00068 -0.00068 -1.07377 D62 1.64559 0.00000 0.00000 -0.00163 -0.00163 1.64397 D63 -2.42311 -0.00003 0.00000 -0.00161 -0.00161 -2.42472 D64 -0.42403 -0.00004 0.00000 -0.00178 -0.00178 -0.42581 D65 -1.64560 0.00000 0.00000 0.00163 0.00163 -1.64397 D66 2.42311 0.00003 0.00000 0.00162 0.00162 2.42472 D67 0.42403 0.00004 0.00000 0.00178 0.00178 0.42581 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.21171 0.00002 0.00000 0.00061 0.00061 2.21232 D70 -2.09691 0.00005 0.00000 0.00100 0.00100 -2.09591 D71 -2.21172 -0.00002 0.00000 -0.00060 -0.00060 -2.21232 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 1.97456 0.00003 0.00000 0.00040 0.00040 1.97495 D74 2.09690 -0.00005 0.00000 -0.00100 -0.00100 2.09591 D75 -1.97457 -0.00003 0.00000 -0.00039 -0.00039 -1.97496 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.81493 -0.00002 0.00000 -0.00152 -0.00151 1.81341 D78 -0.25835 0.00000 0.00000 -0.00100 -0.00100 -0.25935 D79 -2.35735 0.00000 0.00000 -0.00128 -0.00128 -2.35863 D80 -1.81492 0.00002 0.00000 0.00151 0.00151 -1.81341 D81 0.25836 0.00000 0.00000 0.00100 0.00100 0.25935 D82 2.35736 0.00000 0.00000 0.00128 0.00128 2.35864 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008275 0.001800 NO RMS Displacement 0.001233 0.001200 NO Predicted change in Energy=-1.148943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647909 0.670658 1.464957 2 6 0 0.647923 -0.670715 1.464925 3 6 0 0.765081 -1.302369 0.093600 4 6 0 2.078438 -0.773227 -0.547882 5 6 0 2.078422 0.773298 -0.547844 6 6 0 0.765052 1.302381 0.093664 7 1 0 0.573811 1.309531 2.330307 8 1 0 0.573840 -1.309633 2.330243 9 1 0 0.748324 -2.408433 0.139317 10 1 0 2.942493 -1.155827 0.023811 11 1 0 2.942468 1.155888 0.023870 12 1 0 0.748272 2.408442 0.139434 13 1 0 2.189931 -1.165336 -1.572510 14 1 0 2.189908 1.165460 -1.572452 15 6 0 -2.283112 -0.000031 0.344060 16 6 0 -0.390757 -0.779322 -0.802537 17 6 0 -0.390773 0.779352 -0.802500 18 1 0 -2.059641 -0.000054 1.420224 19 1 0 -0.372611 -1.233722 -1.810849 20 1 0 -0.372634 1.233801 -1.810791 21 1 0 -3.347307 -0.000036 0.072556 22 8 0 -1.683076 1.152064 -0.277068 23 8 0 -1.683052 -1.152086 -0.277120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341373 0.000000 3 C 2.405656 1.514346 0.000000 4 C 2.860548 2.471492 1.554477 0.000000 5 C 2.471492 2.860549 2.538643 1.546525 0.000000 6 C 1.514346 2.405657 2.604750 2.538644 1.554478 7 H 1.078184 2.162349 3.444048 3.858206 3.291679 8 H 2.162349 1.078184 2.244816 3.291679 3.858206 9 H 3.353834 2.187917 1.107135 2.217058 3.516357 10 H 3.267731 2.752670 2.183454 1.104449 2.189733 11 H 2.752668 3.267729 3.284647 2.189733 1.104449 12 H 2.187917 3.353835 3.711133 3.516357 2.217058 13 H 3.869743 3.442157 2.196565 1.102743 2.195603 14 H 3.442157 3.869743 3.300915 2.195604 1.102743 15 C 3.208912 3.208913 3.324198 4.518463 4.518463 16 C 2.884926 2.496405 1.553255 2.482300 2.927856 17 C 2.496405 2.884927 2.544122 2.927855 2.482299 18 H 2.789746 2.789747 3.381569 4.647036 4.647035 19 H 3.924160 3.476947 2.219455 2.795494 3.410407 20 H 3.476947 3.924160 3.369460 3.410404 2.795492 21 H 4.283732 4.283733 4.313728 5.515567 5.515567 22 O 2.949559 3.433748 3.486418 4.234274 3.790205 23 O 3.433745 2.949556 2.480599 3.790205 4.234274 6 7 8 9 10 6 C 0.000000 7 H 2.244816 0.000000 8 H 3.444048 2.619164 0.000000 9 H 3.711133 4.319045 2.457227 0.000000 10 H 3.284648 4.124144 3.309653 2.529178 0.000000 11 H 2.183454 3.309652 4.124142 4.187121 2.311715 12 H 1.107135 2.457228 4.319045 4.816876 4.187122 13 H 3.300915 4.895793 4.226589 2.560054 1.764846 14 H 2.196566 4.226589 4.895793 4.216756 2.915959 15 C 3.324196 3.717813 3.717815 3.877102 5.361471 16 C 2.544122 3.886954 3.320540 2.199682 3.454731 17 C 1.553255 3.320541 3.886955 3.513764 3.941874 18 H 3.381567 3.078690 3.078693 3.914803 5.320444 19 H 3.369461 4.951063 4.248550 2.537635 3.789718 20 H 2.219455 4.248551 4.951063 4.280811 4.479527 21 H 4.313727 4.710369 4.710370 4.751739 6.395296 22 O 2.480599 3.452063 4.236944 4.331539 5.178106 23 O 3.486417 4.236940 3.452060 2.768288 4.635325 11 12 13 14 15 11 H 0.000000 12 H 2.529178 0.000000 13 H 2.915959 4.216755 0.000000 14 H 1.764846 2.560053 2.330796 0.000000 15 C 5.361469 3.877100 5.003927 5.003927 0.000000 16 C 3.941874 3.513764 2.720628 3.321863 2.345844 17 C 3.454730 2.199682 3.321860 2.720628 2.345844 18 H 5.320442 3.914799 5.326650 5.326650 1.099122 19 H 4.479529 4.280811 2.574510 3.518438 3.132992 20 H 3.789717 2.537635 3.518434 2.574509 3.132993 21 H 6.395295 4.751738 5.892806 5.892807 1.098284 22 O 4.635325 2.768287 4.695604 4.083896 1.439849 23 O 5.178105 4.331537 4.083896 4.695606 1.439850 16 17 18 19 20 16 C 0.000000 17 C 1.558673 0.000000 18 H 2.886711 2.886711 0.000000 19 H 1.106120 2.251569 3.848096 0.000000 20 H 2.251570 1.106120 3.848096 2.467523 0.000000 21 H 3.180293 3.180293 1.863946 3.730685 3.730687 22 O 2.382532 1.443968 2.085660 3.124385 2.018971 23 O 1.443968 2.382533 2.085659 2.018971 3.124387 21 22 23 21 H 0.000000 22 O 2.054078 0.000000 23 O 2.054078 2.304151 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600312 0.670684 1.469706 2 6 0 0.600313 -0.670689 1.469704 3 6 0 0.723915 -1.302375 0.098960 4 6 0 2.040282 -0.773261 -0.536347 5 6 0 2.040282 0.773264 -0.536344 6 6 0 0.723914 1.302375 0.098965 7 1 0 0.522150 1.309578 2.334683 8 1 0 0.522152 -1.309586 2.334679 9 1 0 0.706932 -2.408438 0.144623 10 1 0 2.901633 -1.155857 0.039414 11 1 0 2.901632 1.155858 0.039421 12 1 0 0.706930 2.408438 0.144630 13 1 0 2.156591 -1.165394 -1.560430 14 1 0 2.156592 1.165402 -1.560425 15 6 0 -2.325408 0.000000 0.335045 16 6 0 -0.427687 -0.779336 -0.802618 17 6 0 -0.427687 0.779337 -0.802617 18 1 0 -2.107004 -0.000001 1.412248 19 1 0 -0.404802 -1.233760 -1.810823 20 1 0 -0.404800 1.233763 -1.810820 21 1 0 -3.388314 -0.000001 0.058536 22 8 0 -1.722445 1.152075 -0.283279 23 8 0 -1.722444 -1.152075 -0.283279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270261 1.1691501 1.0616815 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0297881069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000186 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057260979 A.U. after 9 cycles NFock= 8 Conv=0.35D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020200 -0.000006049 0.000025301 2 6 0.000020334 0.000006056 0.000025024 3 6 0.000031316 -0.000005520 -0.000013304 4 6 -0.000002951 -0.000011527 0.000010247 5 6 -0.000003078 0.000011606 0.000010433 6 6 0.000031456 0.000005263 -0.000013512 7 1 0.000001013 -0.000000662 -0.000000054 8 1 0.000000988 0.000000687 0.000000028 9 1 0.000001743 -0.000002365 -0.000003093 10 1 0.000003375 -0.000001746 0.000001158 11 1 0.000003411 0.000001748 0.000001128 12 1 0.000001742 0.000002507 -0.000003055 13 1 -0.000002514 0.000000486 0.000000971 14 1 -0.000002509 -0.000000500 0.000000942 15 6 -0.000122047 -0.000000163 0.000093175 16 6 0.000056099 -0.000036942 -0.000061083 17 6 0.000056053 0.000036917 -0.000060923 18 1 -0.000033293 0.000000060 -0.000032295 19 1 -0.000000057 0.000013066 0.000023878 20 1 -0.000000077 -0.000013077 0.000023804 21 1 0.000028979 0.000000018 0.000038262 22 8 -0.000045085 0.000050180 -0.000033484 23 8 -0.000045100 -0.000050042 -0.000033547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122047 RMS 0.000030082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105241 RMS 0.000020206 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.90D-07 DEPred=-1.15D-06 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 6.60D-03 DXNew= 5.0454D-01 1.9809D-02 Trust test= 8.62D-01 RLast= 6.60D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00364 0.00621 0.01208 0.01299 0.01623 Eigenvalues --- 0.01902 0.01919 0.02757 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04537 0.04905 0.04909 Eigenvalues --- 0.04916 0.05057 0.05626 0.06869 0.07316 Eigenvalues --- 0.07634 0.07796 0.07843 0.07857 0.08443 Eigenvalues --- 0.08526 0.08799 0.09469 0.10125 0.10227 Eigenvalues --- 0.11379 0.11858 0.12277 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.21398 0.23583 0.24175 Eigenvalues --- 0.25529 0.25732 0.26974 0.27401 0.28075 Eigenvalues --- 0.29284 0.30723 0.32905 0.32906 0.33014 Eigenvalues --- 0.33132 0.33195 0.33201 0.33380 0.33380 Eigenvalues --- 0.33758 0.35834 0.36214 0.36214 0.36368 Eigenvalues --- 0.38970 0.45384 0.50999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.10185347D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87770 0.12230 Iteration 1 RMS(Cart)= 0.00022234 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 0.00000 0.00000 0.00001 0.00000 2.53483 R2 2.86170 0.00003 0.00000 0.00007 0.00007 2.86177 R3 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R4 2.86170 0.00003 0.00000 0.00007 0.00007 2.86177 R5 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R6 2.93754 -0.00001 0.00001 -0.00003 -0.00002 2.93751 R7 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R8 2.93523 0.00005 0.00001 0.00015 0.00016 2.93538 R9 2.92251 0.00001 0.00001 0.00004 0.00004 2.92255 R10 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 R11 2.08388 0.00000 0.00000 -0.00001 0.00000 2.08388 R12 2.93754 -0.00001 0.00001 -0.00003 -0.00002 2.93751 R13 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 R14 2.08388 0.00000 0.00000 -0.00001 0.00000 2.08388 R15 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R16 2.93523 0.00005 0.00001 0.00015 0.00016 2.93538 R17 2.07704 -0.00004 0.00014 -0.00032 -0.00018 2.07686 R18 2.07546 -0.00004 0.00014 -0.00033 -0.00018 2.07527 R19 2.72092 0.00008 0.00010 0.00004 0.00014 2.72106 R20 2.72092 0.00008 0.00010 0.00004 0.00014 2.72106 R21 2.94547 0.00003 -0.00001 0.00008 0.00008 2.94554 R22 2.09026 -0.00003 0.00000 -0.00007 -0.00007 2.09019 R23 2.72870 0.00011 0.00001 0.00021 0.00022 2.72893 R24 2.09026 -0.00003 0.00000 -0.00007 -0.00007 2.09019 R25 2.72870 0.00011 0.00001 0.00021 0.00022 2.72893 A1 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A2 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A3 2.07706 0.00000 0.00000 0.00001 0.00001 2.07706 A4 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A5 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A6 2.07706 0.00000 0.00000 0.00001 0.00001 2.07706 A7 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87231 A8 1.95859 0.00000 0.00000 0.00001 0.00002 1.95861 A9 1.90120 0.00002 0.00003 0.00011 0.00014 1.90134 A10 1.94969 0.00000 0.00000 -0.00003 -0.00003 1.94966 A11 1.85043 0.00000 -0.00004 0.00005 0.00001 1.85044 A12 1.92728 -0.00001 0.00000 -0.00002 -0.00001 1.92726 A13 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A14 1.90653 0.00000 0.00001 0.00001 0.00001 1.90654 A15 1.92604 0.00000 0.00000 -0.00002 -0.00002 1.92602 A16 1.92454 0.00000 0.00000 0.00001 0.00001 1.92456 A17 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A18 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A19 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A20 1.92454 0.00000 0.00000 0.00001 0.00001 1.92456 A21 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A22 1.90653 0.00000 0.00001 0.00001 0.00001 1.90654 A23 1.92604 0.00000 0.00000 -0.00002 -0.00002 1.92602 A24 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A25 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87231 A26 1.95859 0.00000 0.00000 0.00001 0.00002 1.95861 A27 1.90120 0.00002 0.00003 0.00011 0.00014 1.90134 A28 1.94969 0.00000 0.00000 -0.00003 -0.00003 1.94966 A29 1.85043 0.00000 -0.00004 0.00005 0.00001 1.85044 A30 1.92728 -0.00001 0.00000 -0.00002 -0.00001 1.92726 A31 2.02534 -0.00003 -0.00001 -0.00019 -0.00020 2.02514 A32 1.91523 0.00002 0.00000 0.00007 0.00007 1.91530 A33 1.91523 0.00002 0.00000 0.00007 0.00007 1.91530 A34 1.87252 0.00002 0.00002 0.00009 0.00011 1.87262 A35 1.87252 0.00002 0.00002 0.00009 0.00011 1.87262 A36 1.85504 -0.00006 -0.00002 -0.00013 -0.00015 1.85489 A37 1.91425 -0.00001 0.00000 -0.00003 -0.00003 1.91422 A38 1.95561 -0.00001 -0.00004 -0.00001 -0.00005 1.95556 A39 1.94885 0.00003 0.00009 0.00014 0.00023 1.94908 A40 1.99416 0.00000 -0.00002 -0.00004 -0.00006 1.99410 A41 1.83189 -0.00001 0.00002 -0.00006 -0.00004 1.83185 A42 1.81350 -0.00001 -0.00004 0.00000 -0.00004 1.81346 A43 1.91425 -0.00001 0.00000 -0.00003 -0.00003 1.91422 A44 1.95560 -0.00001 -0.00004 -0.00001 -0.00005 1.95556 A45 1.94885 0.00003 0.00009 0.00014 0.00023 1.94908 A46 1.99416 0.00000 -0.00002 -0.00004 -0.00006 1.99410 A47 1.83189 -0.00001 0.00002 -0.00006 -0.00004 1.83185 A48 1.81350 -0.00001 -0.00004 0.00000 -0.00004 1.81346 A49 1.90012 0.00004 0.00004 0.00006 0.00010 1.90023 A50 1.90012 0.00004 0.00004 0.00006 0.00010 1.90023 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14140 0.00000 -0.00001 -0.00001 -0.00001 -3.14141 D3 3.14140 0.00000 0.00001 0.00001 0.00001 3.14141 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00626 -0.00001 0.00000 -0.00009 -0.00009 -1.00635 D6 3.12909 0.00000 0.00000 0.00002 0.00002 3.12911 D7 0.98949 0.00000 -0.00003 -0.00004 -0.00007 0.98942 D8 2.13551 -0.00001 0.00000 -0.00010 -0.00010 2.13541 D9 -0.01233 0.00000 -0.00001 0.00002 0.00001 -0.01232 D10 -2.15192 0.00000 -0.00003 -0.00005 -0.00008 -2.15200 D11 1.00626 0.00001 0.00000 0.00009 0.00009 1.00635 D12 -3.12909 0.00000 0.00000 -0.00002 -0.00002 -3.12911 D13 -0.98949 0.00000 0.00003 0.00004 0.00007 -0.98942 D14 -2.13550 0.00001 0.00000 0.00009 0.00010 -2.13541 D15 0.01233 0.00000 0.00001 -0.00002 -0.00001 0.01232 D16 2.15192 0.00000 0.00003 0.00005 0.00008 2.15200 D17 -0.95547 -0.00001 0.00000 -0.00009 -0.00008 -0.95556 D18 1.15810 -0.00001 0.00001 -0.00007 -0.00006 1.15804 D19 -3.09393 -0.00001 0.00001 -0.00007 -0.00006 -3.09399 D20 -3.10878 0.00000 0.00000 0.00000 0.00000 -3.10879 D21 -0.99521 0.00000 0.00000 0.00002 0.00002 -0.99519 D22 1.03595 0.00000 0.00001 0.00002 0.00002 1.03597 D23 1.07408 0.00001 0.00002 0.00000 0.00003 1.07411 D24 -3.09554 0.00001 0.00003 0.00002 0.00005 -3.09548 D25 -1.06438 0.00001 0.00003 0.00002 0.00005 -1.06433 D26 0.93851 -0.00001 -0.00003 -0.00005 -0.00007 0.93843 D27 -3.11077 -0.00001 -0.00009 -0.00013 -0.00021 -3.11099 D28 -1.08456 -0.00001 -0.00011 -0.00003 -0.00014 -1.08470 D29 -1.07152 0.00000 -0.00003 0.00002 -0.00001 -1.07152 D30 1.16239 0.00000 -0.00009 -0.00006 -0.00015 1.16224 D31 -3.09458 0.00000 -0.00011 0.00003 -0.00008 -3.09466 D32 3.09683 0.00000 0.00000 0.00003 0.00003 3.09687 D33 -0.95245 0.00000 -0.00006 -0.00005 -0.00011 -0.95256 D34 1.07377 0.00000 -0.00008 0.00005 -0.00004 1.07373 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10271 0.00000 0.00001 0.00002 0.00003 2.10274 D37 -2.13354 0.00000 0.00001 0.00003 0.00004 -2.13350 D38 -2.10271 0.00000 -0.00001 -0.00002 -0.00003 -2.10274 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.04694 0.00000 0.00000 0.00001 0.00001 2.04695 D41 2.13353 0.00000 -0.00001 -0.00003 -0.00004 2.13350 D42 -2.04694 0.00000 0.00000 -0.00001 -0.00001 -2.04695 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95547 0.00001 0.00000 0.00009 0.00008 0.95556 D45 3.10878 0.00000 0.00000 0.00000 0.00000 3.10879 D46 -1.07408 -0.00001 -0.00002 0.00000 -0.00003 -1.07411 D47 -1.15810 0.00001 -0.00001 0.00006 0.00006 -1.15804 D48 0.99521 0.00000 0.00000 -0.00002 -0.00002 0.99519 D49 3.09554 -0.00001 -0.00003 -0.00003 -0.00005 3.09548 D50 3.09393 0.00001 -0.00001 0.00007 0.00006 3.09399 D51 -1.03594 0.00000 0.00000 -0.00002 -0.00002 -1.03597 D52 1.06438 -0.00001 -0.00003 -0.00002 -0.00005 1.06433 D53 -0.93850 0.00001 0.00003 0.00004 0.00007 -0.93843 D54 3.11078 0.00001 0.00009 0.00012 0.00021 3.11099 D55 1.08456 0.00001 0.00011 0.00003 0.00014 1.08470 D56 1.07152 0.00000 0.00003 -0.00002 0.00001 1.07153 D57 -1.16239 0.00000 0.00009 0.00006 0.00015 -1.16224 D58 3.09458 0.00000 0.00011 -0.00003 0.00008 3.09466 D59 -3.09683 0.00000 0.00000 -0.00003 -0.00003 -3.09687 D60 0.95245 0.00000 0.00006 0.00005 0.00011 0.95256 D61 -1.07377 0.00000 0.00008 -0.00005 0.00004 -1.07373 D62 1.64397 0.00000 0.00020 -0.00020 0.00000 1.64397 D63 -2.42472 0.00000 0.00020 -0.00033 -0.00013 -2.42486 D64 -0.42581 0.00001 0.00022 -0.00025 -0.00003 -0.42584 D65 -1.64397 0.00000 -0.00020 0.00020 0.00000 -1.64397 D66 2.42472 0.00000 -0.00020 0.00033 0.00013 2.42486 D67 0.42581 -0.00001 -0.00022 0.00025 0.00003 0.42584 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.21232 -0.00001 -0.00007 -0.00006 -0.00014 2.21218 D70 -2.09591 -0.00003 -0.00012 -0.00011 -0.00024 -2.09615 D71 -2.21232 0.00001 0.00007 0.00006 0.00014 -2.21218 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 1.97495 -0.00002 -0.00005 -0.00005 -0.00010 1.97485 D74 2.09591 0.00003 0.00012 0.00012 0.00024 2.09615 D75 -1.97496 0.00002 0.00005 0.00005 0.00010 -1.97485 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.81341 0.00000 0.00019 -0.00016 0.00002 1.81343 D78 -0.25935 0.00000 0.00012 -0.00017 -0.00004 -0.25939 D79 -2.35863 0.00000 0.00016 -0.00010 0.00006 -2.35857 D80 -1.81341 0.00000 -0.00018 0.00016 -0.00002 -1.81343 D81 0.25935 0.00000 -0.00012 0.00016 0.00004 0.25939 D82 2.35864 0.00000 -0.00016 0.00009 -0.00006 2.35858 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001446 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-1.024661D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5143 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5143 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5545 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5533 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.5465 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1044 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1027 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5545 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1044 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1027 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1071 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5533 -DE/DX = 0.0001 ! ! R17 R(15,18) 1.0991 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0983 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4398 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4398 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5587 -DE/DX = 0.0 ! ! R22 R(16,19) 1.1061 -DE/DX = 0.0 ! ! R23 R(16,23) 1.444 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.1061 -DE/DX = 0.0 ! ! R25 R(17,22) 1.444 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.6539 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.3393 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.0067 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.6539 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.3394 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.0067 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.2819 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.2189 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.9306 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.7093 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.0217 -DE/DX = 0.0 ! ! A12 A(9,3,16) 110.4248 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.9 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.2361 -DE/DX = 0.0 ! ! A15 A(3,4,13) 110.354 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.2681 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.8302 -DE/DX = 0.0 ! ! A18 A(10,4,13) 106.1817 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.2681 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.8302 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.236 -DE/DX = 0.0 ! ! A23 A(6,5,14) 110.354 -DE/DX = 0.0 ! ! A24 A(11,5,14) 106.1817 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.2819 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.2189 -DE/DX = 0.0 ! ! A27 A(1,6,17) 108.9306 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.7093 -DE/DX = 0.0 ! ! A29 A(5,6,17) 106.0217 -DE/DX = 0.0 ! ! A30 A(12,6,17) 110.4248 -DE/DX = 0.0 ! ! A31 A(18,15,21) 116.0434 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.7344 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.7343 -DE/DX = 0.0 ! ! A34 A(21,15,22) 107.2873 -DE/DX = 0.0 ! ! A35 A(21,15,23) 107.2873 -DE/DX = 0.0 ! ! A36 A(22,15,23) 106.2862 -DE/DX = -0.0001 ! ! A37 A(3,16,17) 109.6782 -DE/DX = 0.0 ! ! A38 A(3,16,19) 112.0479 -DE/DX = 0.0 ! ! A39 A(3,16,23) 111.6609 -DE/DX = 0.0 ! ! A40 A(17,16,19) 114.2568 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9594 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.9058 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.6782 -DE/DX = 0.0 ! ! A44 A(6,17,20) 112.0479 -DE/DX = 0.0 ! ! A45 A(6,17,22) 111.6609 -DE/DX = 0.0 ! ! A46 A(16,17,20) 114.2569 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9594 -DE/DX = 0.0 ! ! A48 A(20,17,22) 103.9058 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.8689 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.8689 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9891 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9891 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.6546 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.2837 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 56.6938 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 122.3554 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.7063 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -123.2962 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.6546 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.2837 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -56.6938 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.3554 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.7063 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 123.2962 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7444 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.3541 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -177.2691 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.12 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -57.0215 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 59.3553 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 61.5402 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -177.3612 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) -60.9844 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 53.7724 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -178.2342 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -62.1407 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -61.3933 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 66.6 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -177.3065 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 177.4354 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -54.5712 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) 61.5223 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.4765 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -122.2426 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.4767 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 117.2808 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 122.2425 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -117.281 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) -0.0001 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7445 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.1201 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -61.5402 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.3541 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.0216 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 177.3613 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 177.2691 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -59.3552 -DE/DX = 0.0 ! ! D52 D(14,5,6,17) 60.9845 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -53.7723 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) 178.2344 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 62.1408 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 61.3935 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -66.5999 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 177.3066 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -177.4353 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 54.5713 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) -61.5222 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 94.1923 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -138.9265 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -24.3972 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -94.1924 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 138.9264 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 24.3971 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) -0.0001 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 126.7566 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -120.0868 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -126.7568 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0001 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 113.1565 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 120.0866 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -113.1567 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0001 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 103.9009 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -14.8596 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -135.1398 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -103.9007 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 14.8598 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 135.14 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647909 0.670658 1.464957 2 6 0 0.647923 -0.670715 1.464925 3 6 0 0.765081 -1.302369 0.093600 4 6 0 2.078438 -0.773227 -0.547882 5 6 0 2.078422 0.773298 -0.547844 6 6 0 0.765052 1.302381 0.093664 7 1 0 0.573811 1.309531 2.330307 8 1 0 0.573840 -1.309633 2.330243 9 1 0 0.748324 -2.408433 0.139317 10 1 0 2.942493 -1.155827 0.023811 11 1 0 2.942468 1.155888 0.023870 12 1 0 0.748272 2.408442 0.139434 13 1 0 2.189931 -1.165336 -1.572510 14 1 0 2.189908 1.165460 -1.572452 15 6 0 -2.283112 -0.000031 0.344060 16 6 0 -0.390757 -0.779322 -0.802537 17 6 0 -0.390773 0.779352 -0.802500 18 1 0 -2.059641 -0.000054 1.420224 19 1 0 -0.372611 -1.233722 -1.810849 20 1 0 -0.372634 1.233801 -1.810791 21 1 0 -3.347307 -0.000036 0.072556 22 8 0 -1.683076 1.152064 -0.277068 23 8 0 -1.683052 -1.152086 -0.277120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341373 0.000000 3 C 2.405656 1.514346 0.000000 4 C 2.860548 2.471492 1.554477 0.000000 5 C 2.471492 2.860549 2.538643 1.546525 0.000000 6 C 1.514346 2.405657 2.604750 2.538644 1.554478 7 H 1.078184 2.162349 3.444048 3.858206 3.291679 8 H 2.162349 1.078184 2.244816 3.291679 3.858206 9 H 3.353834 2.187917 1.107135 2.217058 3.516357 10 H 3.267731 2.752670 2.183454 1.104449 2.189733 11 H 2.752668 3.267729 3.284647 2.189733 1.104449 12 H 2.187917 3.353835 3.711133 3.516357 2.217058 13 H 3.869743 3.442157 2.196565 1.102743 2.195603 14 H 3.442157 3.869743 3.300915 2.195604 1.102743 15 C 3.208912 3.208913 3.324198 4.518463 4.518463 16 C 2.884926 2.496405 1.553255 2.482300 2.927856 17 C 2.496405 2.884927 2.544122 2.927855 2.482299 18 H 2.789746 2.789747 3.381569 4.647036 4.647035 19 H 3.924160 3.476947 2.219455 2.795494 3.410407 20 H 3.476947 3.924160 3.369460 3.410404 2.795492 21 H 4.283732 4.283733 4.313728 5.515567 5.515567 22 O 2.949559 3.433748 3.486418 4.234274 3.790205 23 O 3.433745 2.949556 2.480599 3.790205 4.234274 6 7 8 9 10 6 C 0.000000 7 H 2.244816 0.000000 8 H 3.444048 2.619164 0.000000 9 H 3.711133 4.319045 2.457227 0.000000 10 H 3.284648 4.124144 3.309653 2.529178 0.000000 11 H 2.183454 3.309652 4.124142 4.187121 2.311715 12 H 1.107135 2.457228 4.319045 4.816876 4.187122 13 H 3.300915 4.895793 4.226589 2.560054 1.764846 14 H 2.196566 4.226589 4.895793 4.216756 2.915959 15 C 3.324196 3.717813 3.717815 3.877102 5.361471 16 C 2.544122 3.886954 3.320540 2.199682 3.454731 17 C 1.553255 3.320541 3.886955 3.513764 3.941874 18 H 3.381567 3.078690 3.078693 3.914803 5.320444 19 H 3.369461 4.951063 4.248550 2.537635 3.789718 20 H 2.219455 4.248551 4.951063 4.280811 4.479527 21 H 4.313727 4.710369 4.710370 4.751739 6.395296 22 O 2.480599 3.452063 4.236944 4.331539 5.178106 23 O 3.486417 4.236940 3.452060 2.768288 4.635325 11 12 13 14 15 11 H 0.000000 12 H 2.529178 0.000000 13 H 2.915959 4.216755 0.000000 14 H 1.764846 2.560053 2.330796 0.000000 15 C 5.361469 3.877100 5.003927 5.003927 0.000000 16 C 3.941874 3.513764 2.720628 3.321863 2.345844 17 C 3.454730 2.199682 3.321860 2.720628 2.345844 18 H 5.320442 3.914799 5.326650 5.326650 1.099122 19 H 4.479529 4.280811 2.574510 3.518438 3.132992 20 H 3.789717 2.537635 3.518434 2.574509 3.132993 21 H 6.395295 4.751738 5.892806 5.892807 1.098284 22 O 4.635325 2.768287 4.695604 4.083896 1.439849 23 O 5.178105 4.331537 4.083896 4.695606 1.439850 16 17 18 19 20 16 C 0.000000 17 C 1.558673 0.000000 18 H 2.886711 2.886711 0.000000 19 H 1.106120 2.251569 3.848096 0.000000 20 H 2.251570 1.106120 3.848096 2.467523 0.000000 21 H 3.180293 3.180293 1.863946 3.730685 3.730687 22 O 2.382532 1.443968 2.085660 3.124385 2.018971 23 O 1.443968 2.382533 2.085659 2.018971 3.124387 21 22 23 21 H 0.000000 22 O 2.054078 0.000000 23 O 2.054078 2.304151 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600312 0.670684 1.469706 2 6 0 0.600313 -0.670689 1.469704 3 6 0 0.723915 -1.302375 0.098960 4 6 0 2.040282 -0.773261 -0.536347 5 6 0 2.040282 0.773264 -0.536344 6 6 0 0.723914 1.302375 0.098965 7 1 0 0.522150 1.309578 2.334683 8 1 0 0.522152 -1.309586 2.334679 9 1 0 0.706932 -2.408438 0.144623 10 1 0 2.901633 -1.155857 0.039414 11 1 0 2.901632 1.155858 0.039421 12 1 0 0.706930 2.408438 0.144630 13 1 0 2.156591 -1.165394 -1.560430 14 1 0 2.156592 1.165402 -1.560425 15 6 0 -2.325408 0.000000 0.335045 16 6 0 -0.427687 -0.779336 -0.802618 17 6 0 -0.427687 0.779337 -0.802617 18 1 0 -2.107004 -0.000001 1.412248 19 1 0 -0.404802 -1.233760 -1.810823 20 1 0 -0.404800 1.233763 -1.810820 21 1 0 -3.388314 -0.000001 0.058536 22 8 0 -1.722445 1.152075 -0.283279 23 8 0 -1.722444 -1.152075 -0.283279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270261 1.1691501 1.0616815 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16113 -1.10574 -1.04419 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95221 -0.85736 -0.80250 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66414 -0.63923 -0.63775 -0.61714 -0.58686 Alpha occ. eigenvalues -- -0.55835 -0.53875 -0.51920 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47211 -0.46957 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38068 -0.37894 -0.35034 Alpha virt. eigenvalues -- 0.03701 0.06161 0.08181 0.11364 0.12286 Alpha virt. eigenvalues -- 0.12601 0.13297 0.13586 0.14173 0.14836 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19118 Alpha virt. eigenvalues -- 0.19569 0.20029 0.20332 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22705 0.22744 Alpha virt. eigenvalues -- 0.23013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16113 -1.10574 -1.04419 -0.96523 -0.96062 1 1 C 1S 0.18590 -0.23419 -0.03720 0.40401 -0.16682 2 1PX -0.00685 -0.02736 0.00483 0.00431 -0.01034 3 1PY -0.04454 0.05462 -0.02885 -0.13001 -0.12684 4 1PZ -0.07802 0.07974 0.02212 0.03198 0.07901 5 2 C 1S 0.18590 -0.23419 0.03720 0.40401 0.16682 6 1PX -0.00685 -0.02736 -0.00483 0.00431 0.01034 7 1PY 0.04454 -0.05462 -0.02885 0.13001 -0.12684 8 1PZ -0.07802 0.07974 -0.02212 0.03198 -0.07901 9 3 C 1S 0.23142 -0.27163 0.11094 0.00635 0.43034 10 1PX -0.03480 -0.05160 -0.04113 0.03768 0.01615 11 1PY 0.07901 -0.07891 -0.00671 0.02611 -0.02832 12 1PZ -0.01067 -0.00224 -0.01361 0.17131 -0.01694 13 4 C 1S 0.15609 -0.28667 0.03041 -0.07409 0.22734 14 1PX -0.05709 0.06275 -0.01677 0.01074 -0.07492 15 1PY 0.02722 -0.04728 -0.01892 -0.00839 -0.13149 16 1PZ 0.02189 -0.03370 0.00453 0.05658 0.03227 17 5 C 1S 0.15609 -0.28667 -0.03041 -0.07409 -0.22734 18 1PX -0.05709 0.06275 0.01677 0.01074 0.07492 19 1PY -0.02722 0.04728 -0.01892 0.00839 -0.13149 20 1PZ 0.02189 -0.03370 -0.00453 0.05658 -0.03227 21 6 C 1S 0.23142 -0.27163 -0.11094 0.00635 -0.43034 22 1PX -0.03480 -0.05160 0.04113 0.03768 -0.01615 23 1PY -0.07901 0.07891 -0.00671 -0.02611 -0.02832 24 1PZ -0.01067 -0.00224 0.01361 0.17131 0.01694 25 7 H 1S 0.04945 -0.06545 -0.01751 0.16292 -0.08316 26 8 H 1S 0.04945 -0.06545 0.01751 0.16292 0.08316 27 9 H 1S 0.07128 -0.08596 0.05449 -0.00648 0.20688 28 10 H 1S 0.05374 -0.10965 0.01238 -0.01201 0.10526 29 11 H 1S 0.05374 -0.10965 -0.01238 -0.01201 -0.10526 30 12 H 1S 0.07128 -0.08596 -0.05449 -0.00648 -0.20688 31 13 H 1S 0.05787 -0.10707 0.01542 -0.06126 0.10918 32 14 H 1S 0.05787 -0.10707 -0.01542 -0.06126 -0.10918 33 15 C 1S 0.25691 0.27650 0.00000 0.30625 0.00000 34 1PX 0.12954 0.08069 0.00000 -0.03014 0.00000 35 1PY 0.00000 0.00000 -0.25078 0.00000 0.12152 36 1PZ -0.08809 -0.09077 0.00000 0.02294 0.00000 37 16 C 1S 0.33656 -0.04055 0.18844 -0.31544 0.17613 38 1PX -0.05555 -0.18216 -0.11506 0.00635 0.11451 39 1PY 0.06920 0.00210 -0.10427 -0.03604 -0.10017 40 1PZ 0.08044 -0.00022 0.06246 0.07131 0.02961 41 17 C 1S 0.33656 -0.04055 -0.18844 -0.31544 -0.17613 42 1PX -0.05555 -0.18217 0.11506 0.00635 -0.11451 43 1PY -0.06920 -0.00210 -0.10427 0.03604 -0.10017 44 1PZ 0.08044 -0.00022 -0.06246 0.07131 -0.02961 45 18 H 1S 0.09369 0.08469 0.00000 0.14993 0.00000 46 19 H 1S 0.10626 -0.02234 0.07510 -0.16505 0.08891 47 20 H 1S 0.10626 -0.02234 -0.07510 -0.16505 -0.08891 48 21 H 1S 0.07031 0.09621 0.00000 0.14503 0.00000 49 22 O 1S 0.35902 0.34568 -0.60363 0.01686 0.18697 50 1PX 0.08943 -0.01339 -0.08234 -0.16411 -0.08235 51 1PY -0.16010 -0.13583 0.07761 -0.05818 -0.04051 52 1PZ 0.00511 0.02181 -0.00317 0.12187 0.03365 53 23 O 1S 0.35902 0.34568 0.60363 0.01686 -0.18697 54 1PX 0.08943 -0.01339 0.08234 -0.16411 0.08235 55 1PY 0.16010 0.13583 0.07761 0.05818 -0.04051 56 1PZ 0.00511 0.02181 0.00317 0.12187 -0.03365 6 7 8 9 10 O O O O O Eigenvalues -- -0.95221 -0.85736 -0.80250 -0.77612 -0.76452 1 1 C 1S -0.24519 -0.11388 0.09902 -0.15131 0.31422 2 1PX 0.03838 -0.02950 0.02630 0.01257 -0.01463 3 1PY 0.07658 0.04382 0.07191 0.18201 0.22667 4 1PZ -0.01202 -0.05698 -0.00625 -0.19071 -0.00005 5 2 C 1S -0.24519 -0.11388 -0.09902 -0.15132 -0.31422 6 1PX 0.03838 -0.02950 -0.02630 0.01257 0.01463 7 1PY -0.07658 -0.04382 0.07191 -0.18201 0.22667 8 1PZ -0.01202 -0.05698 0.00625 -0.19071 0.00005 9 3 C 1S -0.02880 0.08346 -0.05509 0.34753 -0.09680 10 1PX 0.15375 -0.07562 -0.18662 -0.00999 0.11892 11 1PY -0.01460 0.02061 0.00706 -0.12655 0.00991 12 1PZ -0.07411 -0.07183 -0.09441 0.01797 -0.23807 13 4 C 1S 0.40937 -0.14000 -0.21843 -0.11666 0.30440 14 1PX 0.06028 -0.08870 -0.02111 -0.13981 0.04025 15 1PY 0.08170 -0.03759 0.11861 -0.11915 -0.16059 16 1PZ -0.02959 -0.00905 -0.02733 0.08479 -0.06059 17 5 C 1S 0.40937 -0.14000 0.21843 -0.11666 -0.30440 18 1PX 0.06028 -0.08870 0.02111 -0.13981 -0.04025 19 1PY -0.08170 0.03759 0.11861 0.11915 -0.16060 20 1PZ -0.02959 -0.00905 0.02733 0.08479 0.06059 21 6 C 1S -0.02880 0.08346 0.05509 0.34754 0.09680 22 1PX 0.15375 -0.07562 0.18662 -0.00999 -0.11892 23 1PY 0.01460 -0.02061 0.00706 0.12655 0.00991 24 1PZ -0.07411 -0.07183 0.09441 0.01797 0.23807 25 7 H 1S -0.09757 -0.06196 0.06660 -0.09510 0.22658 26 8 H 1S -0.09757 -0.06196 -0.06660 -0.09511 -0.22658 27 9 H 1S -0.00809 0.02288 -0.03012 0.22985 -0.05670 28 10 H 1S 0.18768 -0.09832 -0.13925 -0.06781 0.16869 29 11 H 1S 0.18768 -0.09832 0.13925 -0.06781 -0.16869 30 12 H 1S -0.00809 0.02288 0.03012 0.22985 0.05670 31 13 H 1S 0.18886 -0.05692 -0.10739 -0.08612 0.20876 32 14 H 1S 0.18886 -0.05692 0.10739 -0.08612 -0.20876 33 15 C 1S 0.28364 0.44738 0.00000 -0.03708 0.00000 34 1PX -0.03485 -0.10197 0.00000 0.00626 0.00000 35 1PY 0.00000 0.00000 0.24430 0.00000 0.02804 36 1PZ -0.01618 0.10585 0.00000 0.01444 0.00000 37 16 C 1S -0.20282 0.18225 0.32926 -0.15490 0.06322 38 1PX 0.01951 0.16870 -0.04339 0.08819 -0.00288 39 1PY -0.02344 0.12978 -0.17183 -0.18280 -0.03098 40 1PZ -0.01529 -0.03505 -0.03865 0.16138 -0.07116 41 17 C 1S -0.20282 0.18225 -0.32926 -0.15490 -0.06322 42 1PX 0.01951 0.16870 0.04339 0.08819 0.00288 43 1PY 0.02344 -0.12978 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0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.12689 42 1PX 0.00000 0.79787 43 1PY 0.00000 0.00000 0.96711 44 1PZ 0.00000 0.00000 0.00000 1.00730 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.88402 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 19 H 1S 0.86266 47 20 H 1S 0.00000 0.86266 48 21 H 1S 0.00000 0.00000 0.86580 49 22 O 1S 0.00000 0.00000 0.00000 1.85952 50 1PX 0.00000 0.00000 0.00000 0.00000 1.39082 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.44203 52 1PZ 0.00000 1.79144 53 23 O 1S 0.00000 0.00000 1.85952 54 1PX 0.00000 0.00000 0.00000 1.39082 55 1PY 0.00000 0.00000 0.00000 0.00000 1.44203 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.79144 Gross orbital populations: 1 1 1 C 1S 1.11709 2 1PX 1.00856 3 1PY 1.00972 4 1PZ 1.02374 5 2 C 1S 1.11709 6 1PX 1.00856 7 1PY 1.00972 8 1PZ 1.02374 9 3 C 1S 1.09983 10 1PX 0.96461 11 1PY 1.07683 12 1PZ 0.98123 13 4 C 1S 1.09420 14 1PX 1.05191 15 1PY 1.00224 16 1PZ 1.12281 17 5 C 1S 1.09420 18 1PX 1.05191 19 1PY 1.00224 20 1PZ 1.12281 21 6 C 1S 1.09983 22 1PX 0.96461 23 1PY 1.07683 24 1PZ 0.98123 25 7 H 1S 0.85459 26 8 H 1S 0.85459 27 9 H 1S 0.85897 28 10 H 1S 0.85862 29 11 H 1S 0.85862 30 12 H 1S 0.85897 31 13 H 1S 0.86785 32 14 H 1S 0.86785 33 15 C 1S 1.12094 34 1PX 0.98424 35 1PY 0.68533 36 1PZ 0.98280 37 16 C 1S 1.12689 38 1PX 0.79787 39 1PY 0.96711 40 1PZ 1.00730 41 17 C 1S 1.12689 42 1PX 0.79787 43 1PY 0.96711 44 1PZ 1.00730 45 18 H 1S 0.88402 46 19 H 1S 0.86266 47 20 H 1S 0.86266 48 21 H 1S 0.86580 49 22 O 1S 1.85952 50 1PX 1.39082 51 1PY 1.44203 52 1PZ 1.79144 53 23 O 1S 1.85952 54 1PX 1.39082 55 1PY 1.44203 56 1PZ 1.79144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159113 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159112 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122508 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271149 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271149 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122508 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854594 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854594 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858971 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858618 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858618 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858971 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867849 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867849 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773307 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899163 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899163 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884021 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862664 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862663 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865796 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483809 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483809 Mulliken charges: 1 1 C -0.159113 2 C -0.159112 3 C -0.122508 4 C -0.271149 5 C -0.271149 6 C -0.122508 7 H 0.145406 8 H 0.145406 9 H 0.141029 10 H 0.141382 11 H 0.141382 12 H 0.141029 13 H 0.132151 14 H 0.132151 15 C 0.226693 16 C 0.100837 17 C 0.100837 18 H 0.115979 19 H 0.137336 20 H 0.137337 21 H 0.134204 22 O -0.483809 23 O -0.483809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013707 2 C -0.013707 3 C 0.018521 4 C 0.002383 5 C 0.002383 6 C 0.018521 15 C 0.476875 16 C 0.238174 17 C 0.238174 22 O -0.483809 23 O -0.483809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2762 Y= 0.0000 Z= -0.0413 Tot= 2.2766 N-N= 3.880297881069D+02 E-N=-6.996565702345D+02 KE=-3.767653668515D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161129 -1.095880 2 O -1.105738 -1.061141 3 O -1.044186 -0.880948 4 O -0.965232 -0.968710 5 O -0.960619 -0.977941 6 O -0.952205 -0.970732 7 O -0.857364 -0.813680 8 O -0.802496 -0.762423 9 O -0.776118 -0.784124 10 O -0.764521 -0.803392 11 O -0.664138 -0.665822 12 O -0.639227 -0.620171 13 O -0.637754 -0.600877 14 O -0.617137 -0.571932 15 O -0.586860 -0.570415 16 O -0.558348 -0.553541 17 O -0.538750 -0.535951 18 O -0.519202 -0.512643 19 O -0.515040 -0.473644 20 O -0.509297 -0.489379 21 O -0.488215 -0.484683 22 O -0.485470 -0.504047 23 O -0.472112 -0.407572 24 O -0.469571 -0.454708 25 O -0.442223 -0.413259 26 O -0.418454 -0.423978 27 O -0.415935 -0.435100 28 O -0.380677 -0.365264 29 O -0.378937 -0.316835 30 O -0.350338 -0.319474 31 V 0.037009 -0.293516 32 V 0.061611 -0.199048 33 V 0.081806 -0.166971 34 V 0.113639 -0.178211 35 V 0.122857 -0.229312 36 V 0.126012 -0.214155 37 V 0.132972 -0.196188 38 V 0.135862 -0.212091 39 V 0.141729 -0.219144 40 V 0.148363 -0.205003 41 V 0.155019 -0.244243 42 V 0.165017 -0.119888 43 V 0.171557 -0.229340 44 V 0.190364 -0.272769 45 V 0.191181 -0.275445 46 V 0.195691 -0.269782 47 V 0.200292 -0.243836 48 V 0.203325 -0.252124 49 V 0.208818 -0.260440 50 V 0.209822 -0.273676 51 V 0.212799 -0.248356 52 V 0.224452 -0.266565 53 V 0.224951 -0.245939 54 V 0.227049 -0.257698 55 V 0.227438 -0.255468 56 V 0.230131 -0.230119 Total kinetic energy from orbitals=-3.767653668515D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C9H12O2|EO1013|15-Dec-201 7|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.6479087879,0.6706575163 ,1.4649571481|C,0.6479232013,-0.6707150188,1.4649248118|C,0.7650805266 ,-1.3023691477,0.0936003346|C,2.0784381562,-0.7732269081,-0.5478819427 |C,2.0784219883,0.7732979206,-0.5478438816|C,0.7650524019,1.3023810265 ,0.0936636969|H,0.5738111058,1.3095310203,2.3303070266|H,0.573839668,- 1.3096326674,2.3302431058|H,0.7483240565,-2.4084334253,0.1393173325|H, 2.9424929546,-1.1558273074,0.0238114354|H,2.9424678116,1.1558881903,0. 0238698201|H,0.7482720757,2.4084423955,0.139434006|H,2.1899309481,-1.1 653356565,-1.5725097335|H,2.1899075904,1.1654599244,-1.5724519359|C,-2 .2831115728,-0.0000310305,0.3440601026|C,-0.3907569654,-0.7793215602,- 0.8025372277|C,-0.3907729237,0.7793518219,-0.8025004843|H,-2.059641206 2,-0.0000536945,1.4202241977|H,-0.3726109813,-1.233722144,-1.810849258 |H,-0.3726344846,1.2338008883,-1.8107906511|H,-3.3473071267,-0.0000364 611,0.0725555729|O,-1.6830764042,1.1520644545,-0.2770678455|O,-1.68305 16082,-1.1520861371,-0.2771196309||Version=EM64W-G09RevD.01|State=1-A| HF=-0.1140573|RMSD=3.505e-009|RMSF=3.008e-005|Dipole=0.8954332,0.00001 07,-0.0204601|PG=C01 [X(C9H12O2)]||@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 14:48:24 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\exo_product_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6479087879,0.6706575163,1.4649571481 C,0,0.6479232013,-0.6707150188,1.4649248118 C,0,0.7650805266,-1.3023691477,0.0936003346 C,0,2.0784381562,-0.7732269081,-0.5478819427 C,0,2.0784219883,0.7732979206,-0.5478438816 C,0,0.7650524019,1.3023810265,0.0936636969 H,0,0.5738111058,1.3095310203,2.3303070266 H,0,0.573839668,-1.3096326674,2.3302431058 H,0,0.7483240565,-2.4084334253,0.1393173325 H,0,2.9424929546,-1.1558273074,0.0238114354 H,0,2.9424678116,1.1558881903,0.0238698201 H,0,0.7482720757,2.4084423955,0.139434006 H,0,2.1899309481,-1.1653356565,-1.5725097335 H,0,2.1899075904,1.1654599244,-1.5724519359 C,0,-2.2831115728,-0.0000310305,0.3440601026 C,0,-0.3907569654,-0.7793215602,-0.8025372277 C,0,-0.3907729237,0.7793518219,-0.8025004843 H,0,-2.0596412062,-0.0000536945,1.4202241977 H,0,-0.3726109813,-1.233722144,-1.810849258 H,0,-0.3726344846,1.2338008883,-1.8107906511 H,0,-3.3473071267,-0.0000364611,0.0725555729 O,0,-1.6830764042,1.1520644545,-0.2770678455 O,0,-1.6830516082,-1.1520861371,-0.2771196309 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5143 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5143 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0782 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5545 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1071 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5533 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5465 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1044 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1027 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5545 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1044 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1027 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.5533 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0991 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4398 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4398 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5587 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.1061 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.444 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.1061 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.444 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.6539 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 126.3393 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.0067 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.6539 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 126.3394 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.0067 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.2819 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.2189 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 108.9306 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 111.7093 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 106.0217 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 110.4248 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.9 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.2361 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 110.354 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.2681 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.8302 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 106.1817 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.9 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.2681 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 110.8302 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.236 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 110.354 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 106.1817 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.2819 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.2189 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 108.9306 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.7093 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 106.0217 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 110.4248 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.0434 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.7344 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.7343 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 107.2873 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 107.2873 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.2862 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 109.6782 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 112.0479 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 111.6609 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 114.2568 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9594 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 103.9058 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 109.6782 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 112.0479 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 111.6609 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 114.2569 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9594 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 103.9058 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.8689 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.8689 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9891 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9891 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.6546 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.2837 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 56.6938 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 122.3554 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.7063 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -123.2962 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.6546 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -179.2837 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -56.6938 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -122.3554 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.7063 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 123.2962 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.7444 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 66.3541 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -177.2691 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -178.12 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -57.0215 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 59.3553 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 61.5402 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -177.3612 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,13) -60.9844 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 53.7724 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -178.2342 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -62.1407 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -61.3933 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 66.6 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -177.3065 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 177.4354 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -54.5712 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) 61.5223 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.4765 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -122.2426 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.4767 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 117.2808 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 122.2425 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -117.281 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) -0.0001 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.7445 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 178.1201 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -61.5402 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -66.3541 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 57.0216 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) 177.3613 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 177.2691 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -59.3552 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,17) 60.9845 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) -53.7723 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) 178.2344 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) 62.1408 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 61.3935 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -66.5999 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) 177.3066 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) -177.4353 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) 54.5713 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) -61.5222 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 94.1923 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -138.9265 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -24.3972 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -94.1924 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 138.9264 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 24.3971 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) -0.0001 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 126.7566 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) -120.0868 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -126.7568 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0001 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 113.1565 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) 120.0866 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -113.1567 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0001 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) 103.9009 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -14.8596 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -135.1398 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) -103.9007 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 14.8598 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 135.14 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647909 0.670658 1.464957 2 6 0 0.647923 -0.670715 1.464925 3 6 0 0.765081 -1.302369 0.093600 4 6 0 2.078438 -0.773227 -0.547882 5 6 0 2.078422 0.773298 -0.547844 6 6 0 0.765052 1.302381 0.093664 7 1 0 0.573811 1.309531 2.330307 8 1 0 0.573840 -1.309633 2.330243 9 1 0 0.748324 -2.408433 0.139317 10 1 0 2.942493 -1.155827 0.023811 11 1 0 2.942468 1.155888 0.023870 12 1 0 0.748272 2.408442 0.139434 13 1 0 2.189931 -1.165336 -1.572510 14 1 0 2.189908 1.165460 -1.572452 15 6 0 -2.283112 -0.000031 0.344060 16 6 0 -0.390757 -0.779322 -0.802537 17 6 0 -0.390773 0.779352 -0.802500 18 1 0 -2.059641 -0.000054 1.420224 19 1 0 -0.372611 -1.233722 -1.810849 20 1 0 -0.372634 1.233801 -1.810791 21 1 0 -3.347307 -0.000036 0.072556 22 8 0 -1.683076 1.152064 -0.277068 23 8 0 -1.683052 -1.152086 -0.277120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341373 0.000000 3 C 2.405656 1.514346 0.000000 4 C 2.860548 2.471492 1.554477 0.000000 5 C 2.471492 2.860549 2.538643 1.546525 0.000000 6 C 1.514346 2.405657 2.604750 2.538644 1.554478 7 H 1.078184 2.162349 3.444048 3.858206 3.291679 8 H 2.162349 1.078184 2.244816 3.291679 3.858206 9 H 3.353834 2.187917 1.107135 2.217058 3.516357 10 H 3.267731 2.752670 2.183454 1.104449 2.189733 11 H 2.752668 3.267729 3.284647 2.189733 1.104449 12 H 2.187917 3.353835 3.711133 3.516357 2.217058 13 H 3.869743 3.442157 2.196565 1.102743 2.195603 14 H 3.442157 3.869743 3.300915 2.195604 1.102743 15 C 3.208912 3.208913 3.324198 4.518463 4.518463 16 C 2.884926 2.496405 1.553255 2.482300 2.927856 17 C 2.496405 2.884927 2.544122 2.927855 2.482299 18 H 2.789746 2.789747 3.381569 4.647036 4.647035 19 H 3.924160 3.476947 2.219455 2.795494 3.410407 20 H 3.476947 3.924160 3.369460 3.410404 2.795492 21 H 4.283732 4.283733 4.313728 5.515567 5.515567 22 O 2.949559 3.433748 3.486418 4.234274 3.790205 23 O 3.433745 2.949556 2.480599 3.790205 4.234274 6 7 8 9 10 6 C 0.000000 7 H 2.244816 0.000000 8 H 3.444048 2.619164 0.000000 9 H 3.711133 4.319045 2.457227 0.000000 10 H 3.284648 4.124144 3.309653 2.529178 0.000000 11 H 2.183454 3.309652 4.124142 4.187121 2.311715 12 H 1.107135 2.457228 4.319045 4.816876 4.187122 13 H 3.300915 4.895793 4.226589 2.560054 1.764846 14 H 2.196566 4.226589 4.895793 4.216756 2.915959 15 C 3.324196 3.717813 3.717815 3.877102 5.361471 16 C 2.544122 3.886954 3.320540 2.199682 3.454731 17 C 1.553255 3.320541 3.886955 3.513764 3.941874 18 H 3.381567 3.078690 3.078693 3.914803 5.320444 19 H 3.369461 4.951063 4.248550 2.537635 3.789718 20 H 2.219455 4.248551 4.951063 4.280811 4.479527 21 H 4.313727 4.710369 4.710370 4.751739 6.395296 22 O 2.480599 3.452063 4.236944 4.331539 5.178106 23 O 3.486417 4.236940 3.452060 2.768288 4.635325 11 12 13 14 15 11 H 0.000000 12 H 2.529178 0.000000 13 H 2.915959 4.216755 0.000000 14 H 1.764846 2.560053 2.330796 0.000000 15 C 5.361469 3.877100 5.003927 5.003927 0.000000 16 C 3.941874 3.513764 2.720628 3.321863 2.345844 17 C 3.454730 2.199682 3.321860 2.720628 2.345844 18 H 5.320442 3.914799 5.326650 5.326650 1.099122 19 H 4.479529 4.280811 2.574510 3.518438 3.132992 20 H 3.789717 2.537635 3.518434 2.574509 3.132993 21 H 6.395295 4.751738 5.892806 5.892807 1.098284 22 O 4.635325 2.768287 4.695604 4.083896 1.439849 23 O 5.178105 4.331537 4.083896 4.695606 1.439850 16 17 18 19 20 16 C 0.000000 17 C 1.558673 0.000000 18 H 2.886711 2.886711 0.000000 19 H 1.106120 2.251569 3.848096 0.000000 20 H 2.251570 1.106120 3.848096 2.467523 0.000000 21 H 3.180293 3.180293 1.863946 3.730685 3.730687 22 O 2.382532 1.443968 2.085660 3.124385 2.018971 23 O 1.443968 2.382533 2.085659 2.018971 3.124387 21 22 23 21 H 0.000000 22 O 2.054078 0.000000 23 O 2.054078 2.304151 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600312 0.670684 1.469706 2 6 0 0.600313 -0.670689 1.469704 3 6 0 0.723915 -1.302375 0.098960 4 6 0 2.040282 -0.773261 -0.536347 5 6 0 2.040282 0.773264 -0.536344 6 6 0 0.723914 1.302375 0.098965 7 1 0 0.522150 1.309578 2.334683 8 1 0 0.522152 -1.309586 2.334679 9 1 0 0.706932 -2.408438 0.144623 10 1 0 2.901633 -1.155857 0.039414 11 1 0 2.901632 1.155858 0.039421 12 1 0 0.706930 2.408438 0.144630 13 1 0 2.156591 -1.165394 -1.560430 14 1 0 2.156592 1.165402 -1.560425 15 6 0 -2.325408 0.000000 0.335045 16 6 0 -0.427687 -0.779336 -0.802618 17 6 0 -0.427687 0.779337 -0.802617 18 1 0 -2.107004 -0.000001 1.412248 19 1 0 -0.404802 -1.233760 -1.810823 20 1 0 -0.404800 1.233763 -1.810820 21 1 0 -3.388314 -0.000001 0.058536 22 8 0 -1.722445 1.152075 -0.283279 23 8 0 -1.722444 -1.152075 -0.283279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270261 1.1691501 1.0616815 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.134426131916 1.267408741585 2.777341706790 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.134427303126 -1.267417992827 2.777338022877 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.368001510198 -2.461132284436 0.187007753234 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.855574720654 -1.461251363964 -1.013548882358 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.855574213731 1.461257021009 -1.013543158460 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.367998973987 2.461132191228 0.187015982658 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.986721221897 2.474743179526 4.411911718081 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.986724306550 -2.474758889288 4.411903052750 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.335908475608 -4.551288570928 0.273297647265 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 5.483292566102 -2.184253667403 0.074482586077 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 5.483289951656 2.184255521971 0.074493952139 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.335903845213 4.551287549693 0.273311920450 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 4.075366511017 -2.202275539749 -2.948785217547 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 4.075367650316 2.202289781564 -2.948775759905 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -4.394384488273 0.000000083227 0.633142748989 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -0.808211897208 -1.472731473158 -1.516728110001 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 -0.808211757706 1.472734350534 -1.516725393346 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -3.981660616532 -0.000001025989 2.668762746394 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -0.764964359773 -2.331467644431 -3.421959846177 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -0.764960816506 2.331475114631 -3.421954700541 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -6.402986156860 -0.000001107134 0.110616403637 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 -3.254949201953 2.177106772870 -0.535319672024 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 -3.254947153203 -2.177106815576 -0.535318893592 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0297881069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057260974 A.U. after 2 cycles NFock= 1 Conv=0.43D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.18D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16113 -1.10574 -1.04419 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95221 -0.85736 -0.80250 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66414 -0.63923 -0.63775 -0.61714 -0.58686 Alpha occ. eigenvalues -- -0.55835 -0.53875 -0.51920 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47211 -0.46957 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38068 -0.37894 -0.35034 Alpha virt. eigenvalues -- 0.03701 0.06161 0.08181 0.11364 0.12286 Alpha virt. eigenvalues -- 0.12601 0.13297 0.13586 0.14173 0.14836 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19118 Alpha virt. eigenvalues -- 0.19569 0.20029 0.20332 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22705 0.22744 Alpha virt. eigenvalues -- 0.23013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16113 -1.10574 -1.04419 -0.96523 -0.96062 1 1 C 1S 0.18590 -0.23419 -0.03720 0.40401 -0.16682 2 1PX -0.00685 -0.02736 0.00483 0.00431 -0.01034 3 1PY -0.04454 0.05462 -0.02885 -0.13001 -0.12684 4 1PZ -0.07802 0.07974 0.02212 0.03198 0.07901 5 2 C 1S 0.18590 -0.23419 0.03720 0.40401 0.16682 6 1PX -0.00685 -0.02736 -0.00483 0.00431 0.01034 7 1PY 0.04454 -0.05462 -0.02885 0.13001 -0.12684 8 1PZ -0.07802 0.07974 -0.02212 0.03198 -0.07901 9 3 C 1S 0.23142 -0.27163 0.11094 0.00635 0.43034 10 1PX -0.03480 -0.05160 -0.04113 0.03768 0.01615 11 1PY 0.07901 -0.07891 -0.00671 0.02611 -0.02832 12 1PZ -0.01067 -0.00224 -0.01361 0.17131 -0.01694 13 4 C 1S 0.15609 -0.28667 0.03041 -0.07409 0.22734 14 1PX -0.05709 0.06275 -0.01677 0.01074 -0.07492 15 1PY 0.02722 -0.04728 -0.01892 -0.00839 -0.13149 16 1PZ 0.02189 -0.03370 0.00453 0.05658 0.03227 17 5 C 1S 0.15609 -0.28667 -0.03041 -0.07409 -0.22734 18 1PX -0.05709 0.06275 0.01677 0.01074 0.07492 19 1PY -0.02722 0.04728 -0.01892 0.00839 -0.13149 20 1PZ 0.02189 -0.03370 -0.00453 0.05658 -0.03227 21 6 C 1S 0.23142 -0.27163 -0.11094 0.00635 -0.43034 22 1PX -0.03480 -0.05160 0.04113 0.03768 -0.01615 23 1PY -0.07901 0.07891 -0.00671 -0.02611 -0.02832 24 1PZ -0.01067 -0.00224 0.01361 0.17131 0.01694 25 7 H 1S 0.04945 -0.06545 -0.01751 0.16292 -0.08316 26 8 H 1S 0.04945 -0.06545 0.01751 0.16292 0.08316 27 9 H 1S 0.07128 -0.08596 0.05449 -0.00648 0.20688 28 10 H 1S 0.05374 -0.10965 0.01238 -0.01201 0.10526 29 11 H 1S 0.05374 -0.10965 -0.01238 -0.01201 -0.10526 30 12 H 1S 0.07128 -0.08596 -0.05449 -0.00648 -0.20688 31 13 H 1S 0.05787 -0.10707 0.01542 -0.06126 0.10918 32 14 H 1S 0.05787 -0.10707 -0.01542 -0.06126 -0.10918 33 15 C 1S 0.25691 0.27650 0.00000 0.30625 0.00000 34 1PX 0.12954 0.08069 0.00000 -0.03014 0.00000 35 1PY 0.00000 0.00000 -0.25078 0.00000 0.12152 36 1PZ -0.08809 -0.09077 0.00000 0.02294 0.00000 37 16 C 1S 0.33656 -0.04055 0.18844 -0.31544 0.17613 38 1PX -0.05555 -0.18216 -0.11506 0.00635 0.11451 39 1PY 0.06920 0.00210 -0.10427 -0.03604 -0.10017 40 1PZ 0.08044 -0.00022 0.06246 0.07131 0.02961 41 17 C 1S 0.33656 -0.04055 -0.18844 -0.31544 -0.17613 42 1PX -0.05555 -0.18217 0.11506 0.00635 -0.11451 43 1PY -0.06920 -0.00210 -0.10427 0.03604 -0.10017 44 1PZ 0.08044 -0.00022 -0.06246 0.07131 -0.02961 45 18 H 1S 0.09369 0.08469 0.00000 0.14993 0.00000 46 19 H 1S 0.10626 -0.02234 0.07510 -0.16505 0.08891 47 20 H 1S 0.10626 -0.02234 -0.07510 -0.16505 -0.08891 48 21 H 1S 0.07031 0.09621 0.00000 0.14503 0.00000 49 22 O 1S 0.35902 0.34568 -0.60363 0.01686 0.18697 50 1PX 0.08943 -0.01339 -0.08234 -0.16411 -0.08235 51 1PY -0.16010 -0.13583 0.07761 -0.05818 -0.04051 52 1PZ 0.00511 0.02181 -0.00317 0.12187 0.03365 53 23 O 1S 0.35902 0.34568 0.60363 0.01686 -0.18697 54 1PX 0.08943 -0.01339 0.08234 -0.16411 0.08235 55 1PY 0.16010 0.13583 0.07761 0.05818 -0.04051 56 1PZ 0.00511 0.02181 0.00317 0.12187 -0.03365 6 7 8 9 10 O O O O O Eigenvalues -- -0.95221 -0.85736 -0.80250 -0.77612 -0.76452 1 1 C 1S -0.24519 -0.11388 0.09902 -0.15131 0.31422 2 1PX 0.03838 -0.02950 0.02630 0.01257 -0.01463 3 1PY 0.07658 0.04382 0.07191 0.18201 0.22667 4 1PZ -0.01202 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H 1S 0.85459 27 9 H 1S 0.85897 28 10 H 1S 0.85862 29 11 H 1S 0.85862 30 12 H 1S 0.85897 31 13 H 1S 0.86785 32 14 H 1S 0.86785 33 15 C 1S 1.12094 34 1PX 0.98424 35 1PY 0.68533 36 1PZ 0.98280 37 16 C 1S 1.12689 38 1PX 0.79787 39 1PY 0.96711 40 1PZ 1.00730 41 17 C 1S 1.12689 42 1PX 0.79787 43 1PY 0.96711 44 1PZ 1.00730 45 18 H 1S 0.88402 46 19 H 1S 0.86266 47 20 H 1S 0.86266 48 21 H 1S 0.86580 49 22 O 1S 1.85952 50 1PX 1.39082 51 1PY 1.44203 52 1PZ 1.79144 53 23 O 1S 1.85952 54 1PX 1.39082 55 1PY 1.44203 56 1PZ 1.79144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159113 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159112 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122508 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271149 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271149 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122508 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854594 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854594 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858971 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858618 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858618 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858971 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867849 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867849 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773307 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899163 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899163 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884021 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862664 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862663 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865796 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483809 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483809 Mulliken charges: 1 1 C -0.159113 2 C -0.159112 3 C -0.122508 4 C -0.271149 5 C -0.271149 6 C -0.122508 7 H 0.145406 8 H 0.145406 9 H 0.141029 10 H 0.141382 11 H 0.141382 12 H 0.141029 13 H 0.132151 14 H 0.132151 15 C 0.226693 16 C 0.100837 17 C 0.100837 18 H 0.115979 19 H 0.137336 20 H 0.137337 21 H 0.134204 22 O -0.483809 23 O -0.483809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013707 2 C -0.013707 3 C 0.018521 4 C 0.002383 5 C 0.002383 6 C 0.018521 15 C 0.476875 16 C 0.238174 17 C 0.238174 22 O -0.483809 23 O -0.483809 APT charges: 1 1 C -0.180141 2 C -0.180141 3 C -0.121302 4 C -0.278387 5 C -0.278387 6 C -0.121302 7 H 0.162878 8 H 0.162878 9 H 0.125637 10 H 0.137285 11 H 0.137285 12 H 0.125637 13 H 0.128526 14 H 0.128526 15 C 0.472304 16 C 0.267559 17 C 0.267560 18 H 0.044684 19 H 0.093287 20 H 0.093287 21 H 0.108842 22 O -0.648271 23 O -0.648271 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017263 2 C -0.017262 3 C 0.004336 4 C -0.012576 5 C -0.012576 6 C 0.004336 15 C 0.625830 16 C 0.360846 17 C 0.360847 22 O -0.648271 23 O -0.648271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2762 Y= 0.0000 Z= -0.0413 Tot= 2.2766 N-N= 3.880297881069D+02 E-N=-6.996565702321D+02 KE=-3.767653668549D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161129 -1.095880 2 O -1.105738 -1.061141 3 O -1.044186 -0.880948 4 O -0.965232 -0.968710 5 O -0.960619 -0.977941 6 O -0.952205 -0.970732 7 O -0.857364 -0.813680 8 O -0.802496 -0.762423 9 O -0.776118 -0.784124 10 O -0.764521 -0.803392 11 O -0.664138 -0.665822 12 O -0.639227 -0.620171 13 O -0.637754 -0.600877 14 O -0.617137 -0.571932 15 O -0.586860 -0.570415 16 O -0.558348 -0.553541 17 O -0.538750 -0.535951 18 O -0.519202 -0.512643 19 O -0.515040 -0.473644 20 O -0.509297 -0.489379 21 O -0.488215 -0.484683 22 O -0.485470 -0.504047 23 O -0.472112 -0.407572 24 O -0.469571 -0.454708 25 O -0.442223 -0.413259 26 O -0.418454 -0.423978 27 O -0.415935 -0.435100 28 O -0.380677 -0.365264 29 O -0.378937 -0.316835 30 O -0.350338 -0.319474 31 V 0.037009 -0.293516 32 V 0.061611 -0.199048 33 V 0.081806 -0.166971 34 V 0.113639 -0.178211 35 V 0.122857 -0.229312 36 V 0.126012 -0.214155 37 V 0.132972 -0.196188 38 V 0.135862 -0.212091 39 V 0.141729 -0.219144 40 V 0.148363 -0.205003 41 V 0.155019 -0.244243 42 V 0.165017 -0.119888 43 V 0.171557 -0.229340 44 V 0.190364 -0.272769 45 V 0.191181 -0.275445 46 V 0.195691 -0.269782 47 V 0.200292 -0.243836 48 V 0.203325 -0.252124 49 V 0.208818 -0.260440 50 V 0.209822 -0.273676 51 V 0.212799 -0.248356 52 V 0.224452 -0.266565 53 V 0.224951 -0.245939 54 V 0.227049 -0.257698 55 V 0.227438 -0.255468 56 V 0.230131 -0.230119 Total kinetic energy from orbitals=-3.767653668549D+01 Exact polarizability: 67.198 0.000 75.387 -4.157 0.000 58.121 Approx polarizability: 46.580 0.000 61.816 -5.056 0.000 43.059 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.7980 -4.3420 -4.0461 -0.0031 0.0302 0.1371 Low frequencies --- 101.2392 184.9605 224.0638 Diagonal vibrational polarizability: 11.8188573 6.1688293 12.4191899 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 101.2391 184.9605 224.0638 Red. masses -- 4.5765 2.5952 1.8993 Frc consts -- 0.0276 0.0523 0.0562 IR Inten -- 0.3341 7.2451 0.0615 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.12 -0.03 0.11 0.00 0.04 0.02 -0.08 0.01 2 6 -0.06 0.12 0.03 0.11 0.00 0.04 -0.02 -0.08 -0.01 3 6 -0.07 0.03 0.07 0.02 0.00 0.04 0.01 -0.02 -0.03 4 6 0.00 -0.08 0.11 -0.02 0.00 -0.06 0.08 0.01 0.14 5 6 0.00 -0.08 -0.11 -0.02 0.00 -0.06 -0.08 0.01 -0.14 6 6 0.07 0.03 -0.07 0.02 0.00 0.04 -0.01 -0.02 0.03 7 1 0.11 0.17 -0.06 0.17 0.00 0.05 0.05 -0.10 0.03 8 1 -0.11 0.17 0.06 0.17 0.00 0.05 -0.05 -0.10 -0.03 9 1 -0.14 0.04 0.13 0.02 0.00 0.04 -0.01 -0.02 -0.10 10 1 -0.06 0.00 0.24 0.02 0.00 -0.12 -0.01 0.21 0.41 11 1 0.06 0.00 -0.24 0.02 0.00 -0.12 0.01 0.21 -0.41 12 1 0.14 0.04 -0.13 0.02 0.00 0.04 0.01 -0.02 0.10 13 1 0.09 -0.22 0.17 -0.09 0.00 -0.06 0.35 -0.17 0.24 14 1 -0.09 -0.22 -0.17 -0.09 0.00 -0.06 -0.35 -0.17 -0.24 15 6 0.00 -0.16 0.00 -0.21 0.00 -0.22 0.00 0.03 0.00 16 6 0.03 0.05 -0.05 0.00 0.00 0.07 0.01 0.04 -0.01 17 6 -0.03 0.05 0.05 0.00 0.00 0.07 -0.01 0.04 0.01 18 1 0.00 -0.40 0.00 -0.58 0.00 -0.14 0.00 0.08 0.00 19 1 0.18 0.11 -0.07 0.02 0.02 0.06 -0.01 0.06 -0.02 20 1 -0.18 0.11 0.07 0.02 -0.02 0.06 0.01 0.06 0.02 21 1 0.00 -0.07 0.00 -0.11 0.00 -0.60 0.00 -0.01 0.00 22 8 0.03 -0.03 0.27 0.00 0.02 0.03 -0.04 0.02 -0.04 23 8 -0.03 -0.03 -0.27 0.00 -0.02 0.03 0.04 0.02 0.04 4 5 6 A A A Frequencies -- 238.7504 317.5305 352.4801 Red. masses -- 4.0589 4.6110 2.7526 Frc consts -- 0.1363 0.2739 0.2015 IR Inten -- 13.6737 0.7878 1.9238 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.11 -0.05 -0.06 -0.03 0.13 0.00 -0.07 2 6 0.17 0.00 0.11 0.05 -0.06 0.03 0.13 0.00 -0.07 3 6 -0.03 0.00 0.10 0.07 -0.04 0.03 -0.03 0.00 -0.09 4 6 -0.07 0.00 -0.02 0.04 0.15 0.04 0.09 0.00 0.14 5 6 -0.07 0.00 -0.02 -0.04 0.15 -0.04 0.09 0.00 0.14 6 6 -0.03 0.00 0.10 -0.07 -0.04 -0.03 -0.03 0.00 -0.09 7 1 0.36 0.00 0.13 -0.12 -0.04 -0.04 0.33 0.00 -0.05 8 1 0.36 0.00 0.13 0.12 -0.04 0.04 0.33 0.00 -0.05 9 1 -0.04 0.00 0.11 0.26 -0.04 0.02 -0.06 0.00 -0.13 10 1 -0.02 0.00 -0.11 0.05 0.26 0.10 -0.04 0.01 0.36 11 1 -0.02 0.00 -0.11 -0.05 0.26 -0.10 -0.04 -0.01 0.36 12 1 -0.04 0.00 0.11 -0.26 -0.04 -0.02 -0.06 0.00 -0.13 13 1 -0.17 0.00 -0.03 0.12 0.12 0.07 0.33 -0.01 0.18 14 1 -0.17 0.00 -0.03 -0.12 0.12 -0.07 0.33 0.01 0.18 15 6 0.07 0.00 0.04 0.00 0.11 0.00 -0.08 0.00 0.02 16 6 0.00 0.00 0.05 -0.05 -0.19 0.06 -0.08 0.01 -0.03 17 6 0.00 0.00 0.05 0.05 -0.19 -0.06 -0.08 -0.01 -0.03 18 1 0.43 0.00 -0.04 0.00 -0.02 0.00 -0.07 0.00 0.02 19 1 0.13 0.01 0.04 -0.03 -0.31 0.11 -0.12 0.00 -0.03 20 1 0.13 -0.01 0.04 0.03 -0.31 -0.11 -0.12 0.00 -0.03 21 1 -0.02 0.00 0.38 0.00 0.31 0.00 -0.09 0.00 0.03 22 8 -0.11 -0.03 -0.21 0.20 0.05 0.12 -0.08 0.00 0.01 23 8 -0.11 0.03 -0.21 -0.20 0.05 -0.12 -0.08 0.00 0.01 7 8 9 A A A Frequencies -- 375.9615 457.2786 527.7065 Red. masses -- 3.3033 4.1017 3.5176 Frc consts -- 0.2751 0.5053 0.5771 IR Inten -- 0.3354 3.0823 0.1487 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.02 0.04 -0.07 0.00 -0.03 -0.13 0.12 0.10 2 6 -0.23 0.02 -0.04 -0.07 0.00 -0.03 0.13 0.12 -0.10 3 6 -0.08 0.03 -0.04 0.17 0.02 -0.01 -0.08 0.06 -0.13 4 6 -0.06 0.11 0.01 0.18 0.01 -0.07 0.00 -0.03 0.00 5 6 0.06 0.11 -0.01 0.18 -0.01 -0.07 0.00 -0.03 0.00 6 6 0.08 0.03 0.04 0.17 -0.02 -0.01 0.08 0.06 0.13 7 1 0.58 0.00 0.09 -0.43 0.00 -0.06 -0.41 0.02 0.14 8 1 -0.58 0.00 -0.09 -0.43 0.00 -0.06 0.41 0.02 -0.14 9 1 0.03 0.03 -0.03 0.27 0.02 -0.03 -0.13 0.06 -0.05 10 1 -0.10 0.08 0.04 0.19 -0.01 -0.10 -0.12 -0.03 0.20 11 1 0.10 0.08 -0.04 0.19 0.01 -0.10 0.12 -0.03 -0.20 12 1 -0.03 0.03 0.03 0.27 -0.02 -0.03 0.13 0.06 0.05 13 1 -0.05 0.11 0.01 0.12 0.00 -0.07 0.21 -0.08 0.05 14 1 0.05 0.11 -0.01 0.12 0.00 -0.07 -0.21 -0.08 -0.05 15 6 0.00 -0.03 0.00 -0.12 0.00 0.06 0.00 -0.02 0.00 16 6 -0.07 -0.06 -0.04 -0.01 0.00 0.15 -0.11 -0.02 -0.07 17 6 0.07 -0.06 0.04 -0.01 0.00 0.15 0.11 -0.02 0.07 18 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 -0.02 0.00 19 1 -0.13 -0.04 -0.04 -0.01 0.03 0.13 -0.23 0.04 -0.10 20 1 0.13 -0.04 0.04 -0.01 -0.03 0.13 0.23 0.04 0.10 21 1 0.00 0.03 0.00 -0.15 0.00 0.18 0.00 0.13 0.00 22 8 0.05 -0.08 -0.05 -0.15 -0.04 -0.06 0.10 -0.09 -0.04 23 8 -0.05 -0.08 0.05 -0.15 0.04 -0.06 -0.10 -0.09 0.04 10 11 12 A A A Frequencies -- 589.2137 621.6410 689.9709 Red. masses -- 4.2536 6.6807 6.7976 Frc consts -- 0.8701 1.5211 1.9066 IR Inten -- 0.1714 2.2246 0.1012 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 0.14 -0.02 -0.01 0.24 0.00 0.00 0.00 2 6 -0.08 0.14 -0.14 -0.02 0.01 0.24 0.00 0.00 0.00 3 6 0.15 -0.01 -0.09 -0.01 0.36 0.00 0.01 0.03 -0.01 4 6 0.17 -0.13 -0.08 0.13 0.04 -0.07 0.03 0.01 -0.01 5 6 -0.17 -0.13 0.08 0.13 -0.04 -0.07 0.03 -0.01 -0.01 6 6 -0.15 -0.01 0.09 -0.01 -0.36 0.00 0.01 -0.03 -0.01 7 1 0.36 0.06 0.21 0.05 0.19 0.08 -0.08 0.01 -0.02 8 1 -0.36 0.06 -0.21 0.05 -0.19 0.08 -0.08 -0.01 -0.02 9 1 0.17 -0.01 0.08 -0.04 0.34 -0.01 0.08 0.02 -0.02 10 1 0.21 -0.06 -0.11 0.08 -0.09 -0.08 -0.01 0.02 0.06 11 1 -0.21 -0.06 0.11 0.08 0.09 -0.08 -0.01 -0.02 0.06 12 1 -0.17 -0.01 -0.08 -0.04 -0.34 -0.01 0.08 -0.02 -0.02 13 1 0.24 -0.06 -0.10 0.02 -0.06 -0.05 0.09 -0.03 0.01 14 1 -0.24 -0.06 0.10 0.02 0.06 -0.05 0.09 0.03 0.01 15 6 0.00 0.07 0.00 -0.02 0.00 0.01 0.22 0.00 -0.20 16 6 0.05 -0.09 -0.04 -0.09 0.05 -0.19 -0.13 -0.07 0.10 17 6 -0.05 -0.09 0.04 -0.09 -0.05 -0.19 -0.13 0.07 0.10 18 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.59 0.00 -0.26 19 1 0.00 -0.11 -0.03 -0.09 -0.19 -0.07 0.06 0.16 0.00 20 1 0.00 -0.11 0.03 -0.09 0.19 -0.07 0.06 -0.16 0.00 21 1 0.00 0.01 0.00 -0.02 0.00 0.01 0.17 0.00 0.11 22 8 -0.01 0.06 0.03 -0.01 0.01 0.02 -0.05 0.37 0.01 23 8 0.01 0.06 -0.03 -0.01 -0.01 0.02 -0.05 -0.37 0.01 13 14 15 A A A Frequencies -- 753.8535 787.0404 834.8568 Red. masses -- 5.4744 1.2791 1.4771 Frc consts -- 1.8330 0.4668 0.6066 IR Inten -- 0.6047 21.4327 55.5841 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 2 6 -0.02 -0.06 0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 3 6 0.09 0.12 0.02 0.01 -0.02 0.01 -0.02 0.01 -0.01 4 6 0.14 -0.08 -0.04 0.05 0.00 0.08 0.03 0.01 -0.04 5 6 -0.14 -0.08 0.04 0.05 0.00 0.08 0.03 -0.01 -0.04 6 6 -0.09 0.12 -0.02 0.01 0.02 0.01 -0.02 -0.01 -0.01 7 1 0.27 -0.07 -0.02 0.16 -0.03 0.01 0.67 0.01 0.06 8 1 -0.27 -0.07 0.02 0.16 0.03 0.01 0.67 -0.01 0.06 9 1 -0.04 0.11 -0.15 0.00 -0.01 -0.01 0.06 0.01 -0.01 10 1 0.21 -0.04 -0.14 0.17 -0.29 -0.35 0.00 0.04 0.04 11 1 -0.21 -0.04 0.14 0.17 0.29 -0.35 0.00 -0.04 0.04 12 1 0.04 0.11 0.15 0.00 0.02 -0.01 0.06 -0.01 -0.01 13 1 0.08 -0.07 -0.05 -0.36 0.29 -0.11 0.08 -0.09 0.00 14 1 -0.08 -0.07 0.05 -0.36 -0.29 -0.11 0.08 0.09 0.00 15 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.05 0.20 0.19 -0.01 -0.01 -0.03 0.02 0.00 0.06 17 6 0.05 0.20 -0.19 -0.01 0.01 -0.03 0.02 0.00 0.06 18 1 0.00 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 1 -0.04 0.16 0.21 -0.04 -0.03 -0.02 0.03 0.07 0.02 20 1 0.04 0.16 -0.21 -0.04 0.03 -0.02 0.03 -0.07 0.02 21 1 0.00 0.32 0.00 -0.01 0.00 0.01 0.01 0.00 -0.02 22 8 0.17 -0.12 -0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 23 8 -0.17 -0.12 0.03 -0.01 -0.01 0.01 0.01 0.00 -0.01 16 17 18 A A A Frequencies -- 893.6480 912.4549 924.7070 Red. masses -- 2.9563 2.4791 3.1965 Frc consts -- 1.3910 1.2161 1.6104 IR Inten -- 30.9524 17.2918 12.8162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.13 0.02 0.00 -0.03 0.01 -0.09 -0.08 2 6 0.02 0.03 -0.13 0.02 0.00 -0.03 -0.01 -0.09 0.08 3 6 -0.03 -0.03 -0.03 -0.07 0.10 -0.07 -0.01 0.26 -0.02 4 6 -0.09 0.01 -0.02 -0.01 0.00 0.03 0.00 -0.06 -0.03 5 6 0.09 0.01 0.02 -0.01 0.00 0.03 0.00 -0.06 0.03 6 6 0.03 -0.03 0.03 -0.07 -0.10 -0.07 0.01 0.26 0.02 7 1 0.07 -0.12 0.24 -0.13 0.09 -0.12 -0.01 -0.21 0.03 8 1 -0.07 -0.12 -0.24 -0.13 -0.09 -0.12 0.01 -0.21 -0.03 9 1 0.00 -0.05 -0.04 -0.27 0.09 -0.25 0.04 0.22 -0.03 10 1 -0.25 -0.04 0.22 -0.08 -0.21 -0.03 -0.12 -0.18 0.08 11 1 0.25 -0.04 -0.22 -0.08 0.21 -0.03 0.12 -0.18 -0.08 12 1 0.00 -0.05 0.04 -0.27 -0.09 -0.25 -0.04 0.22 0.03 13 1 0.13 -0.01 0.02 -0.08 0.15 -0.05 0.08 -0.16 0.02 14 1 -0.13 -0.01 -0.02 -0.08 -0.15 -0.05 -0.08 -0.16 -0.02 15 6 0.00 -0.11 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 16 6 0.03 0.03 0.21 0.01 0.13 0.15 -0.01 -0.10 -0.02 17 6 -0.03 0.03 -0.21 0.01 -0.13 0.15 0.01 -0.10 0.02 18 1 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 19 1 0.06 -0.24 0.29 0.11 0.39 0.00 -0.01 -0.41 0.11 20 1 -0.06 -0.24 -0.29 0.11 -0.39 0.00 0.01 -0.41 -0.11 21 1 0.00 -0.32 0.00 0.05 0.00 -0.06 0.00 -0.28 0.00 22 8 -0.02 0.05 0.02 0.06 -0.02 -0.03 -0.04 0.04 0.02 23 8 0.02 0.05 -0.02 0.06 0.02 -0.03 0.04 0.04 -0.02 19 20 21 A A A Frequencies -- 954.6669 965.7156 966.1960 Red. masses -- 1.5863 2.2656 1.8349 Frc consts -- 0.8518 1.2449 1.0093 IR Inten -- 5.6115 1.0104 0.4158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.07 0.00 0.00 -0.02 -0.10 -0.01 0.08 2 6 0.12 0.00 0.07 0.00 0.00 -0.02 0.10 -0.01 -0.08 3 6 0.00 -0.02 -0.01 0.06 0.08 -0.04 0.03 0.04 0.02 4 6 -0.03 0.00 -0.07 -0.11 0.14 0.06 -0.04 0.00 0.12 5 6 0.03 0.00 0.07 -0.11 -0.14 0.06 0.04 0.00 -0.12 6 6 0.00 -0.02 0.01 0.06 -0.08 -0.04 -0.03 0.04 -0.02 7 1 0.57 0.10 -0.07 0.06 0.09 -0.09 0.33 -0.19 0.24 8 1 -0.57 0.10 0.07 0.06 -0.09 -0.09 -0.33 -0.19 -0.24 9 1 -0.02 -0.01 0.01 0.54 0.06 -0.13 0.01 0.03 0.00 10 1 -0.16 0.01 0.17 -0.08 0.11 0.04 0.11 -0.04 -0.16 11 1 0.16 0.01 -0.17 -0.08 -0.11 0.04 -0.11 -0.04 0.16 12 1 0.02 -0.01 -0.01 0.54 -0.06 -0.13 -0.01 0.03 0.00 13 1 0.26 0.03 -0.02 -0.07 0.18 0.02 -0.41 -0.11 0.08 14 1 -0.26 0.03 0.02 -0.08 -0.18 0.02 0.41 -0.11 -0.08 15 6 0.00 0.03 0.00 0.05 0.00 0.02 0.00 0.07 0.00 16 6 0.00 0.00 -0.02 -0.03 -0.06 0.03 0.01 -0.01 -0.01 17 6 0.00 0.00 0.02 -0.03 0.06 0.03 -0.01 -0.01 0.01 18 1 0.00 -0.03 0.00 -0.14 0.00 0.04 0.00 -0.07 0.00 19 1 0.02 0.06 -0.05 -0.05 -0.11 0.05 0.09 -0.01 0.00 20 1 -0.02 0.06 0.05 -0.05 0.11 0.05 -0.09 -0.01 0.00 21 1 0.00 0.06 0.00 0.09 0.00 -0.22 0.00 0.19 0.00 22 8 -0.01 -0.01 0.00 0.01 -0.03 -0.02 -0.01 -0.03 0.01 23 8 0.01 -0.01 0.00 0.01 0.03 -0.02 0.01 -0.03 -0.01 22 23 24 A A A Frequencies -- 988.7035 1000.3083 1034.8308 Red. masses -- 1.8858 1.7079 2.0048 Frc consts -- 1.0861 1.0069 1.2649 IR Inten -- 42.1550 14.3251 3.5329 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.02 0.01 0.00 0.00 -0.01 0.02 0.15 2 6 -0.05 -0.01 -0.02 0.01 0.00 0.00 -0.01 -0.02 0.15 3 6 0.00 0.03 0.00 -0.04 -0.01 0.01 0.02 -0.11 -0.07 4 6 -0.04 0.00 -0.05 0.05 -0.04 -0.02 0.00 0.02 -0.01 5 6 0.04 0.00 0.05 0.05 0.04 -0.02 0.00 -0.02 -0.01 6 6 0.00 0.03 0.00 -0.04 0.01 0.01 0.02 0.11 -0.07 7 1 -0.19 -0.07 0.04 -0.05 -0.03 0.02 0.00 0.13 0.07 8 1 0.19 -0.07 -0.04 -0.05 0.03 0.02 0.00 -0.13 0.07 9 1 0.04 0.02 0.03 -0.08 -0.01 0.10 0.13 -0.10 -0.29 10 1 -0.17 -0.05 0.14 0.00 -0.09 0.00 -0.01 -0.03 -0.03 11 1 0.17 -0.05 -0.14 0.00 0.09 0.00 -0.01 0.03 -0.03 12 1 -0.04 0.02 -0.03 -0.08 0.01 0.10 0.13 0.10 -0.29 13 1 0.16 -0.02 -0.01 0.03 -0.04 -0.01 0.16 0.23 -0.08 14 1 -0.16 -0.02 0.01 0.03 0.04 -0.01 0.16 -0.23 -0.08 15 6 0.00 0.18 0.00 0.16 0.00 0.10 -0.01 0.00 0.04 16 6 0.07 -0.01 0.03 -0.05 -0.05 0.02 0.00 0.02 -0.04 17 6 -0.07 -0.01 -0.03 -0.05 0.05 0.02 0.00 -0.02 -0.04 18 1 0.00 -0.23 0.00 -0.53 0.00 0.18 -0.10 0.00 0.04 19 1 0.35 0.05 0.01 -0.04 -0.02 0.01 -0.14 0.40 -0.22 20 1 -0.35 0.05 -0.01 -0.04 0.02 0.01 -0.14 -0.40 -0.22 21 1 0.00 0.61 0.00 0.30 0.00 -0.68 0.01 0.00 -0.06 22 8 -0.03 -0.08 0.01 -0.01 -0.01 -0.04 -0.01 0.02 -0.01 23 8 0.03 -0.08 -0.01 -0.01 0.01 -0.04 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 1049.8257 1062.0721 1067.9595 Red. masses -- 2.2840 1.6431 1.2995 Frc consts -- 1.4832 1.0920 0.8732 IR Inten -- 2.2167 2.9292 4.4664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.01 0.00 0.01 -0.01 -0.01 0.01 2 6 0.00 0.00 -0.05 0.01 0.00 -0.01 0.01 -0.01 -0.01 3 6 0.06 0.02 0.04 -0.09 -0.01 0.00 -0.05 0.01 0.01 4 6 -0.03 0.03 0.03 0.09 0.02 0.00 0.04 0.01 -0.01 5 6 -0.03 -0.03 0.03 -0.09 0.02 0.00 -0.04 0.01 0.01 6 6 0.06 -0.02 0.04 0.09 -0.01 0.00 0.05 0.01 -0.01 7 1 0.04 -0.09 0.02 0.05 0.02 -0.01 0.02 -0.06 0.05 8 1 0.04 0.09 0.02 -0.05 0.02 0.01 -0.02 -0.06 -0.05 9 1 -0.03 0.02 -0.04 -0.45 0.00 -0.04 -0.28 0.01 0.06 10 1 0.16 0.30 -0.06 0.16 0.07 -0.10 0.04 0.02 -0.03 11 1 0.16 -0.30 -0.06 -0.16 0.07 0.10 -0.04 0.02 0.03 12 1 -0.03 -0.02 -0.04 0.45 0.00 0.04 0.28 0.01 -0.06 13 1 -0.16 -0.20 0.10 0.02 0.18 -0.06 0.04 0.10 -0.04 14 1 -0.16 0.20 0.10 -0.02 0.18 0.06 -0.04 0.10 0.04 15 6 -0.08 0.00 0.18 0.00 0.04 0.00 0.00 0.07 0.00 16 6 0.03 0.09 -0.06 -0.06 -0.02 0.04 0.05 -0.01 0.00 17 6 0.03 -0.09 -0.06 0.06 -0.02 -0.04 -0.05 -0.01 0.00 18 1 -0.35 0.00 0.18 0.00 -0.45 0.00 0.00 0.68 0.00 19 1 0.28 0.25 -0.12 0.00 -0.24 0.12 0.25 0.03 -0.01 20 1 0.28 -0.25 -0.12 0.00 -0.24 -0.12 -0.25 0.03 0.01 21 1 0.00 0.00 -0.12 0.00 0.19 0.00 0.00 -0.42 0.00 22 8 -0.01 0.10 -0.03 -0.06 0.00 0.01 0.03 -0.04 0.02 23 8 -0.01 -0.10 -0.03 0.06 0.00 -0.01 -0.03 -0.04 -0.02 28 29 30 A A A Frequencies -- 1081.8259 1086.5749 1108.9110 Red. masses -- 2.9925 1.5282 1.5151 Frc consts -- 2.0635 1.0630 1.0977 IR Inten -- 14.2308 14.3033 40.2037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.03 2 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 3 6 -0.03 0.01 0.02 -0.02 0.02 -0.02 -0.07 0.01 0.03 4 6 0.00 0.02 -0.01 -0.02 -0.02 -0.02 0.04 0.04 -0.02 5 6 0.00 0.02 0.01 -0.02 0.02 -0.02 0.04 -0.04 -0.02 6 6 0.03 0.01 -0.02 -0.02 -0.02 -0.02 -0.07 -0.01 0.03 7 1 0.02 -0.12 0.09 0.01 0.12 -0.09 -0.08 -0.22 0.12 8 1 -0.02 -0.12 -0.09 0.01 -0.12 -0.09 -0.08 0.22 0.12 9 1 -0.29 0.01 0.23 0.01 0.02 0.19 0.30 0.02 0.30 10 1 -0.03 0.01 0.02 -0.24 -0.32 0.11 -0.08 -0.14 0.04 11 1 0.03 0.01 -0.02 -0.24 0.32 0.11 -0.08 0.14 0.04 12 1 0.29 0.01 -0.23 0.01 -0.02 0.19 0.30 -0.02 0.30 13 1 0.04 0.08 -0.03 0.20 0.29 -0.11 0.00 -0.01 0.00 14 1 -0.04 0.08 0.03 0.20 -0.29 -0.11 0.00 0.01 0.00 15 6 0.00 -0.19 0.00 -0.08 0.00 0.09 -0.07 0.00 0.02 16 6 0.19 0.01 -0.10 0.09 -0.04 -0.01 -0.05 -0.05 -0.01 17 6 -0.19 0.01 0.10 0.09 0.04 -0.01 -0.05 0.05 -0.01 18 1 0.00 -0.18 0.00 -0.15 0.00 0.08 0.06 0.00 0.00 19 1 0.06 -0.25 0.05 0.24 -0.16 0.06 0.04 0.38 -0.20 20 1 -0.06 -0.25 -0.05 0.24 0.16 0.06 0.04 -0.38 -0.20 21 1 0.00 0.57 0.00 -0.06 0.00 0.05 -0.07 0.00 0.12 22 8 0.09 0.06 -0.08 -0.02 0.06 -0.01 0.05 -0.01 -0.01 23 8 -0.09 0.06 0.08 -0.02 -0.06 -0.01 0.05 0.01 -0.01 31 32 33 A A A Frequencies -- 1115.2662 1115.6032 1144.4440 Red. masses -- 1.3583 1.3122 1.1291 Frc consts -- 0.9954 0.9622 0.8713 IR Inten -- 0.6759 0.9118 0.3452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 -0.02 0.01 2 6 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.01 3 6 0.05 0.03 -0.04 -0.01 0.01 0.05 -0.01 0.01 0.03 4 6 -0.04 -0.08 0.03 -0.01 0.01 -0.09 0.03 0.00 0.03 5 6 -0.04 0.08 0.03 0.01 0.01 0.09 -0.03 0.00 -0.03 6 6 0.05 -0.03 -0.04 0.01 0.01 -0.05 0.01 0.01 -0.03 7 1 0.05 0.35 -0.26 -0.02 -0.16 0.12 -0.01 -0.17 0.12 8 1 0.05 -0.35 -0.26 0.02 -0.16 -0.12 0.01 -0.17 -0.12 9 1 0.00 0.03 0.39 -0.04 0.02 0.37 0.11 0.02 0.42 10 1 0.07 0.07 -0.03 0.12 0.41 0.01 -0.10 -0.27 0.04 11 1 0.07 -0.07 -0.03 -0.12 0.41 -0.01 0.10 -0.27 -0.04 12 1 0.00 -0.03 0.39 0.04 0.02 -0.37 -0.11 0.02 -0.42 13 1 -0.09 -0.10 0.04 0.00 -0.32 0.06 0.12 0.32 -0.08 14 1 -0.09 0.10 0.04 0.00 -0.32 -0.06 -0.12 0.32 0.08 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.01 -0.04 0.00 -0.04 0.01 -0.01 -0.04 0.00 0.01 17 6 0.01 0.04 0.00 0.04 0.01 0.01 0.04 0.00 -0.01 18 1 0.02 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.10 0.00 19 1 -0.16 0.25 -0.13 -0.03 0.09 -0.04 -0.04 0.19 -0.07 20 1 -0.16 -0.25 -0.13 0.03 0.09 0.04 0.04 0.19 0.07 21 1 -0.01 0.00 0.02 0.00 -0.06 0.00 0.00 -0.05 0.00 22 8 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 23 8 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1145.4856 1156.0706 1184.0090 Red. masses -- 4.0574 1.7042 1.4844 Frc consts -- 3.1367 1.3419 1.2261 IR Inten -- 155.3484 6.3855 2.3138 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 2 6 0.01 0.02 -0.04 -0.02 0.02 -0.01 0.00 0.00 0.00 3 6 -0.03 0.04 0.02 0.12 0.02 0.00 -0.05 -0.03 0.01 4 6 0.00 0.09 -0.01 -0.06 -0.04 0.00 0.04 0.13 -0.01 5 6 0.00 -0.09 -0.01 -0.06 0.04 0.00 0.04 -0.13 -0.01 6 6 -0.03 -0.04 0.02 0.12 -0.02 0.00 -0.05 0.03 0.01 7 1 -0.03 -0.23 0.12 0.08 -0.31 0.22 -0.01 0.20 -0.15 8 1 -0.03 0.23 0.12 0.08 0.31 0.22 -0.01 -0.20 -0.15 9 1 0.01 0.05 0.29 -0.19 0.04 0.24 -0.30 0.00 0.24 10 1 -0.07 -0.02 0.03 -0.04 0.02 0.03 0.21 0.34 -0.11 11 1 -0.07 0.02 0.03 -0.04 -0.02 0.03 0.21 -0.34 -0.11 12 1 0.01 -0.05 0.29 -0.19 -0.04 0.24 -0.30 0.00 0.24 13 1 0.03 0.11 -0.02 0.27 0.35 -0.10 0.15 0.26 -0.06 14 1 0.03 -0.11 -0.02 0.27 -0.35 -0.10 0.15 -0.26 -0.06 15 6 0.19 0.00 -0.12 0.01 0.00 -0.01 -0.01 0.00 0.00 16 6 0.18 0.08 -0.05 -0.08 0.06 0.00 -0.02 -0.02 0.01 17 6 0.18 -0.08 -0.05 -0.08 -0.06 0.00 -0.02 0.02 0.01 18 1 -0.13 0.00 -0.03 0.06 0.00 -0.02 0.03 0.00 0.00 19 1 -0.15 0.36 -0.16 -0.09 0.02 0.01 0.08 -0.03 0.02 20 1 -0.15 -0.36 -0.16 -0.09 -0.02 0.01 0.08 0.03 0.02 21 1 0.13 0.00 -0.13 0.02 0.00 -0.05 -0.01 0.00 0.00 22 8 -0.18 -0.03 0.09 0.02 -0.01 -0.01 0.02 0.00 0.00 23 8 -0.18 0.03 0.09 0.02 0.01 -0.01 0.02 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9601 1214.1876 1216.4679 Red. masses -- 1.8936 1.6069 1.6125 Frc consts -- 1.5931 1.3957 1.4059 IR Inten -- 0.7876 9.8743 0.6462 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.04 2 6 -0.03 -0.01 0.01 0.00 0.01 0.01 -0.01 0.01 0.04 3 6 0.16 -0.01 -0.01 -0.02 0.03 -0.06 0.02 0.03 -0.05 4 6 -0.08 0.00 0.03 0.00 0.02 0.01 -0.01 0.01 0.01 5 6 0.08 0.00 -0.03 0.00 -0.02 0.01 0.01 0.01 -0.01 6 6 -0.16 -0.01 0.01 -0.02 -0.03 -0.06 -0.02 0.03 0.05 7 1 -0.04 0.00 -0.01 -0.05 -0.24 0.18 0.00 -0.06 0.03 8 1 0.04 0.00 0.01 -0.05 0.24 0.18 0.00 -0.06 -0.03 9 1 -0.50 0.01 0.18 -0.16 0.03 0.04 -0.31 0.02 -0.09 10 1 -0.08 -0.02 0.05 0.05 0.10 -0.01 0.01 0.03 -0.02 11 1 0.08 -0.02 -0.05 0.05 -0.10 -0.01 -0.01 0.03 0.02 12 1 0.50 0.01 -0.18 -0.16 -0.03 0.04 0.31 0.02 0.09 13 1 0.08 0.11 -0.01 -0.09 -0.03 0.01 -0.06 -0.06 0.02 14 1 -0.08 0.11 0.01 -0.09 0.03 0.01 0.06 -0.06 -0.02 15 6 0.00 0.04 0.00 -0.06 0.00 0.05 0.00 -0.01 0.00 16 6 -0.02 0.03 -0.02 0.09 -0.05 0.04 0.06 -0.10 0.08 17 6 0.02 0.03 0.02 0.09 0.05 0.04 -0.06 -0.10 -0.08 18 1 0.00 0.14 0.00 -0.05 0.00 0.03 0.00 -0.28 0.00 19 1 -0.32 -0.17 0.06 -0.57 -0.08 0.02 -0.11 0.51 -0.21 20 1 0.32 -0.17 -0.06 -0.57 0.08 0.02 0.11 0.51 0.21 21 1 0.00 0.00 0.00 -0.04 0.00 0.05 0.00 -0.10 0.00 22 8 -0.01 -0.03 0.03 0.03 0.05 -0.04 0.01 0.03 -0.01 23 8 0.01 -0.03 -0.03 0.03 -0.05 -0.04 -0.01 0.03 0.01 40 41 42 A A A Frequencies -- 1232.2917 1234.3366 1266.0145 Red. masses -- 1.6116 1.8911 1.4280 Frc consts -- 1.4419 1.6976 1.3485 IR Inten -- 3.6880 3.3416 0.0054 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.05 -0.02 2 6 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.05 0.02 3 6 0.07 0.00 0.07 -0.01 -0.05 0.06 0.00 -0.01 0.12 4 6 -0.03 0.00 0.00 0.02 0.05 -0.02 0.02 -0.01 -0.03 5 6 0.03 0.00 0.00 0.02 -0.05 -0.02 -0.02 -0.01 0.03 6 6 -0.07 0.00 -0.07 -0.01 0.05 0.06 0.00 -0.01 -0.12 7 1 -0.02 -0.03 0.04 0.02 0.22 -0.17 -0.03 -0.34 0.27 8 1 0.02 -0.03 -0.04 0.02 -0.22 -0.17 0.03 -0.34 -0.27 9 1 -0.16 -0.01 -0.23 0.21 -0.03 0.21 0.00 -0.03 -0.39 10 1 -0.04 -0.05 0.01 -0.15 -0.18 0.10 -0.08 0.01 0.13 11 1 0.04 -0.05 -0.01 -0.15 0.18 0.10 0.08 0.01 -0.13 12 1 0.16 -0.01 0.23 0.21 0.03 0.21 0.00 -0.03 0.39 13 1 0.12 0.04 0.00 -0.03 -0.06 0.01 0.01 0.08 -0.05 14 1 -0.12 0.04 0.00 -0.03 0.06 0.01 -0.01 0.08 0.05 15 6 0.00 -0.03 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 16 6 -0.08 -0.01 -0.05 -0.02 0.16 -0.01 0.00 -0.01 -0.02 17 6 0.08 -0.01 0.05 -0.02 -0.16 -0.01 0.00 -0.01 0.02 18 1 0.00 -0.36 0.00 0.07 0.00 0.00 0.00 0.20 0.00 19 1 0.50 0.05 -0.03 -0.42 -0.17 0.10 -0.26 0.04 -0.04 20 1 -0.50 0.05 0.03 -0.42 0.17 0.10 0.26 0.04 0.04 21 1 0.00 -0.31 0.00 0.04 0.00 -0.13 0.00 0.18 0.00 22 8 0.04 0.03 -0.05 0.02 0.03 -0.03 -0.02 -0.01 0.02 23 8 -0.04 0.03 0.05 0.02 -0.03 -0.03 0.02 -0.01 -0.02 43 44 45 A A A Frequencies -- 1269.8652 1284.4812 1290.7349 Red. masses -- 1.6494 1.1249 1.1238 Frc consts -- 1.5671 1.0935 1.1031 IR Inten -- 9.3141 19.1573 3.7903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 -0.02 0.02 0.00 0.00 0.01 2 6 -0.01 0.00 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.01 3 6 0.10 -0.01 0.07 0.02 0.01 0.00 0.00 0.00 -0.02 4 6 0.00 0.09 -0.02 0.04 -0.03 -0.02 -0.01 0.01 0.01 5 6 0.00 -0.09 -0.02 -0.04 -0.03 0.02 -0.01 -0.01 0.01 6 6 0.10 0.01 0.07 -0.02 0.01 0.00 0.00 0.00 -0.02 7 1 0.05 0.09 -0.08 0.00 0.10 -0.07 -0.01 -0.03 0.03 8 1 0.05 -0.09 -0.08 0.00 0.10 0.07 -0.01 0.03 0.03 9 1 -0.43 -0.01 -0.14 -0.01 0.01 0.02 -0.02 0.00 0.03 10 1 -0.25 -0.30 0.13 -0.18 0.17 0.42 0.02 -0.07 -0.09 11 1 -0.25 0.30 0.13 0.18 0.17 -0.42 0.02 0.07 -0.09 12 1 -0.43 0.01 -0.14 0.01 0.01 -0.02 -0.02 0.00 0.03 13 1 -0.09 -0.17 0.06 -0.42 0.16 -0.14 0.05 -0.09 0.05 14 1 -0.09 0.17 0.06 0.42 0.16 0.14 0.05 0.09 0.05 15 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.06 0.00 0.05 16 6 -0.02 -0.07 -0.02 0.01 0.01 -0.01 0.02 -0.01 0.00 17 6 -0.02 0.07 -0.02 -0.01 0.01 0.01 0.02 0.01 0.00 18 1 -0.02 0.00 0.00 0.00 -0.14 0.00 0.70 0.00 -0.10 19 1 -0.10 0.14 -0.10 -0.01 -0.01 0.00 0.06 0.01 -0.01 20 1 -0.10 -0.14 -0.10 0.01 -0.01 0.00 0.06 -0.01 -0.01 21 1 -0.02 0.00 0.04 0.00 -0.15 0.00 0.12 0.00 -0.65 22 8 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 23 8 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 46 47 48 A A A Frequencies -- 1293.4340 1293.8521 1296.3772 Red. masses -- 1.6119 1.1328 1.6123 Frc consts -- 1.5888 1.1173 1.5964 IR Inten -- 6.5020 22.7853 0.2068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.08 0.00 0.00 -0.01 -0.01 -0.03 0.07 2 6 0.00 -0.05 -0.08 0.00 0.00 -0.01 0.01 -0.03 -0.07 3 6 0.02 0.02 0.04 0.00 0.01 0.03 -0.01 0.00 0.07 4 6 0.04 0.04 -0.02 0.04 -0.04 -0.02 0.04 0.07 -0.03 5 6 -0.04 0.04 0.02 0.04 0.04 -0.02 -0.04 0.07 0.03 6 6 -0.02 0.02 -0.04 0.00 -0.01 0.03 0.01 0.00 -0.07 7 1 0.01 0.26 -0.17 0.01 0.03 -0.03 0.01 0.14 -0.08 8 1 -0.01 0.26 0.17 0.01 -0.03 -0.03 -0.01 0.14 0.08 9 1 -0.14 0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 -0.04 10 1 -0.12 -0.19 0.07 -0.12 0.26 0.39 -0.13 -0.33 -0.04 11 1 0.12 -0.19 -0.07 -0.12 -0.26 0.39 0.13 -0.33 0.04 12 1 0.14 0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 0.04 13 1 -0.07 -0.14 0.04 -0.34 0.28 -0.17 0.05 -0.28 0.11 14 1 0.07 -0.14 -0.04 -0.34 -0.28 -0.17 -0.05 -0.28 -0.11 15 6 0.00 -0.10 0.00 -0.02 0.00 0.01 0.00 0.09 0.00 16 6 -0.06 -0.04 0.02 0.01 -0.01 -0.01 0.06 0.02 -0.02 17 6 0.06 -0.04 -0.02 0.01 0.01 -0.01 -0.06 0.02 0.02 18 1 0.00 0.47 0.00 0.18 0.00 -0.03 0.00 -0.35 0.00 19 1 0.07 0.15 -0.07 -0.03 0.05 -0.03 -0.29 -0.04 0.01 20 1 -0.07 0.15 0.07 -0.03 -0.05 -0.03 0.29 -0.04 -0.01 21 1 0.00 0.52 0.00 0.03 0.00 -0.16 0.00 -0.39 0.00 22 8 -0.04 0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 23 8 0.04 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 49 50 51 A A A Frequencies -- 1312.0940 1332.5382 1746.0178 Red. masses -- 1.7614 1.7888 8.3661 Frc consts -- 1.7866 1.8715 15.0269 IR Inten -- 19.8146 16.7207 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 0.01 0.05 -0.10 0.00 0.57 -0.05 2 6 0.01 0.00 -0.06 -0.01 0.05 0.10 0.00 -0.57 -0.05 3 6 -0.03 0.05 0.14 0.02 -0.06 -0.08 0.00 0.04 0.00 4 6 -0.03 -0.06 -0.01 0.07 0.07 -0.02 0.00 -0.01 0.00 5 6 -0.03 0.06 -0.01 -0.07 0.07 0.02 0.00 0.01 0.00 6 6 -0.03 -0.05 0.14 -0.02 -0.06 0.08 0.00 -0.04 0.00 7 1 0.00 0.11 -0.13 -0.02 -0.26 0.15 -0.03 0.15 0.29 8 1 0.00 -0.11 -0.13 0.02 -0.26 -0.15 -0.03 -0.15 0.29 9 1 0.08 0.02 -0.31 -0.08 -0.03 0.11 -0.02 -0.01 0.24 10 1 0.13 0.04 -0.18 -0.18 -0.28 0.10 0.00 0.01 0.00 11 1 0.13 -0.04 -0.18 0.18 -0.28 -0.10 0.00 -0.01 0.00 12 1 0.08 -0.02 -0.31 0.08 -0.03 -0.11 -0.02 0.01 0.24 13 1 0.39 0.16 -0.03 -0.27 -0.33 0.09 0.01 0.01 0.00 14 1 0.39 -0.16 -0.03 0.27 -0.33 -0.09 0.01 -0.01 0.00 15 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.03 -0.04 -0.01 -0.04 0.02 0.00 0.00 -0.01 0.00 17 6 0.03 0.04 -0.01 0.04 0.02 0.00 0.00 0.01 0.00 18 1 0.07 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 19 1 -0.27 0.12 -0.08 0.18 -0.08 0.04 -0.01 0.01 -0.01 20 1 -0.27 -0.12 -0.08 -0.18 -0.08 -0.04 -0.01 -0.01 -0.01 21 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 22 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2660.3570 2666.6075 2688.6560 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5435 4.5299 4.6514 IR Inten -- 22.5398 0.1319 66.6658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.00 -0.05 -0.03 0.00 -0.06 5 6 0.00 0.00 0.00 0.02 0.00 0.05 -0.03 0.00 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 0.40 -0.18 0.24 0.39 -0.18 0.23 11 1 0.00 0.00 0.00 -0.40 -0.18 -0.24 0.39 0.18 0.23 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 -0.08 0.19 0.46 -0.07 0.19 0.46 14 1 0.00 0.00 0.00 0.08 0.19 -0.46 -0.07 -0.19 0.46 15 6 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.13 0.00 0.86 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.03 -0.06 20 1 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.03 -0.06 21 1 0.48 0.00 0.08 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2695.5694 2702.2303 2705.1010 Red. masses -- 1.0673 1.0617 1.0493 Frc consts -- 4.5693 4.5675 4.5238 IR Inten -- 17.4669 70.2742 40.8706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 10 1 0.02 -0.01 0.01 -0.04 0.02 -0.02 0.02 -0.01 0.01 11 1 -0.02 -0.01 -0.01 -0.04 -0.02 -0.02 0.02 0.01 0.01 12 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 13 1 0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 0.00 0.01 14 1 0.00 0.01 -0.01 0.01 0.01 -0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.05 0.00 0.02 16 6 0.00 -0.03 -0.04 0.00 0.02 0.04 0.00 -0.01 -0.02 17 6 0.00 -0.03 0.04 0.00 -0.02 0.04 0.00 0.01 -0.02 18 1 0.00 0.00 0.00 -0.05 0.00 -0.23 -0.09 0.00 -0.43 19 1 -0.03 0.28 0.64 0.02 -0.25 -0.57 -0.01 0.12 0.28 20 1 0.03 0.28 -0.64 0.02 0.25 -0.57 -0.01 -0.12 0.28 21 1 0.00 0.00 0.00 0.37 0.00 0.09 0.76 0.00 0.18 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2717.5414 2718.9940 2748.0754 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6448 4.6531 4.6806 IR Inten -- 97.7804 1.2219 27.2796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 6 6 0.00 -0.05 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 7 1 0.00 -0.02 -0.03 0.00 0.04 0.05 0.00 0.00 0.00 8 1 0.00 -0.02 0.03 0.00 -0.04 0.05 0.00 0.00 0.00 9 1 0.01 0.70 -0.03 0.01 0.69 -0.03 0.00 0.04 0.00 10 1 0.02 -0.01 0.01 0.03 -0.02 0.02 -0.39 0.17 -0.27 11 1 -0.02 -0.01 -0.01 0.03 0.02 0.02 0.39 0.17 0.27 12 1 -0.01 0.70 0.03 0.01 -0.69 -0.03 0.00 0.04 0.00 13 1 0.00 -0.01 -0.03 0.00 -0.02 -0.04 -0.05 0.17 0.46 14 1 0.00 -0.01 0.03 0.00 0.02 -0.04 0.05 0.17 -0.46 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.02 0.04 0.00 0.04 0.08 0.00 0.00 0.01 20 1 0.00 0.02 -0.04 0.00 -0.04 0.08 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 0.04 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.7221 2765.9746 2778.5923 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8299 4.9337 IR Inten -- 55.9935 93.7812 73.7341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.02 0.03 -0.05 0.42 0.56 -0.05 0.42 0.56 8 1 0.00 -0.02 0.03 0.05 0.42 -0.56 -0.05 -0.42 0.56 9 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 10 1 -0.39 0.17 -0.27 0.00 0.00 0.00 0.02 -0.01 0.01 11 1 -0.39 -0.17 -0.27 0.00 0.00 0.00 0.02 0.01 0.01 12 1 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.07 0.00 13 1 -0.05 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 14 1 -0.05 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.339421543.635221699.88940 X 0.99970 0.00000 -0.02439 Y 0.00000 1.00000 0.00000 Z 0.02439 0.00000 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05611 0.05095 Rotational constants (GHZ): 2.02703 1.16915 1.06168 Zero-point vibrational energy 485025.3 (Joules/Mol) 115.92383 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.66 266.12 322.38 343.51 456.86 (Kelvin) 507.14 540.92 657.92 759.25 847.75 894.40 992.71 1084.63 1132.37 1201.17 1285.76 1312.82 1330.45 1373.55 1389.45 1390.14 1422.52 1439.22 1488.89 1510.46 1528.08 1536.55 1556.50 1563.34 1595.47 1604.62 1605.10 1646.60 1648.10 1663.33 1703.52 1719.28 1746.94 1750.22 1772.99 1775.93 1821.51 1827.05 1848.08 1857.08 1860.96 1861.56 1865.20 1887.81 1917.22 2512.13 3827.66 3836.65 3868.37 3878.32 3887.90 3892.03 3909.93 3912.02 3953.86 3954.79 3979.62 3997.77 Zero-point correction= 0.184736 (Hartree/Particle) Thermal correction to Energy= 0.193007 Thermal correction to Enthalpy= 0.193951 Thermal correction to Gibbs Free Energy= 0.151864 Sum of electronic and zero-point Energies= 0.070679 Sum of electronic and thermal Energies= 0.078949 Sum of electronic and thermal Enthalpies= 0.079894 Sum of electronic and thermal Free Energies= 0.037807 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.113 34.987 88.578 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.336 29.025 18.374 Vibration 1 0.604 1.948 3.430 Vibration 2 0.631 1.860 2.278 Vibration 3 0.649 1.804 1.926 Vibration 4 0.657 1.781 1.812 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.055 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.140411D-69 -69.852598 -160.841550 Total V=0 0.131844D+16 15.120060 34.815224 Vib (Bot) 0.348110D-83 -83.458284 -192.169800 Vib (Bot) 1 0.202667D+01 0.306783 0.706394 Vib (Bot) 2 0.108403D+01 0.035041 0.080685 Vib (Bot) 3 0.881285D+00 -0.054883 -0.126374 Vib (Bot) 4 0.821746D+00 -0.085262 -0.196323 Vib (Bot) 5 0.592885D+00 -0.227029 -0.522755 Vib (Bot) 6 0.522588D+00 -0.281840 -0.648962 Vib (Bot) 7 0.482268D+00 -0.316711 -0.729254 Vib (Bot) 8 0.372793D+00 -0.428532 -0.986731 Vib (Bot) 9 0.303711D+00 -0.517539 -1.191678 Vib (Bot) 10 0.256229D+00 -0.591371 -1.361683 Vib (V=0) 0.326869D+02 1.514373 3.486974 Vib (V=0) 1 0.258744D+01 0.412870 0.950668 Vib (V=0) 2 0.169378D+01 0.228858 0.526965 Vib (V=0) 3 0.151324D+01 0.179909 0.414256 Vib (V=0) 4 0.146191D+01 0.164920 0.379743 Vib (V=0) 5 0.127557D+01 0.105705 0.243395 Vib (V=0) 6 0.122326D+01 0.087517 0.201516 Vib (V=0) 7 0.119468D+01 0.077252 0.177880 Vib (V=0) 8 0.112368D+01 0.050642 0.116608 Vib (V=0) 9 0.108501D+01 0.035435 0.081592 Vib (V=0) 10 0.106183D+01 0.026055 0.059994 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547151D+06 5.738107 13.212479 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020202 -0.000006049 0.000025301 2 6 0.000020332 0.000006056 0.000025024 3 6 0.000031317 -0.000005521 -0.000013305 4 6 -0.000002951 -0.000011527 0.000010246 5 6 -0.000003077 0.000011606 0.000010433 6 6 0.000031456 0.000005263 -0.000013512 7 1 0.000001013 -0.000000662 -0.000000054 8 1 0.000000987 0.000000687 0.000000028 9 1 0.000001743 -0.000002365 -0.000003093 10 1 0.000003375 -0.000001746 0.000001158 11 1 0.000003411 0.000001749 0.000001128 12 1 0.000001742 0.000002506 -0.000003055 13 1 -0.000002513 0.000000486 0.000000972 14 1 -0.000002509 -0.000000500 0.000000942 15 6 -0.000122047 -0.000000163 0.000093175 16 6 0.000056098 -0.000036941 -0.000061083 17 6 0.000056052 0.000036916 -0.000060924 18 1 -0.000033293 0.000000060 -0.000032295 19 1 -0.000000056 0.000013066 0.000023878 20 1 -0.000000076 -0.000013077 0.000023804 21 1 0.000028979 0.000000017 0.000038261 22 8 -0.000045085 0.000050180 -0.000033483 23 8 -0.000045099 -0.000050043 -0.000033546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122047 RMS 0.000030082 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105241 RMS 0.000020206 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.00424 0.00587 0.01010 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04089 0.04772 0.04967 0.05628 Eigenvalues --- 0.05809 0.06162 0.06204 0.06533 0.07039 Eigenvalues --- 0.07178 0.07192 0.07645 0.07919 0.08494 Eigenvalues --- 0.09004 0.09541 0.09741 0.09753 0.10041 Eigenvalues --- 0.14219 0.16119 0.18080 0.22181 0.23160 Eigenvalues --- 0.23588 0.24649 0.25110 0.25210 0.25389 Eigenvalues --- 0.25393 0.25538 0.25612 0.25892 0.26697 Eigenvalues --- 0.27423 0.28020 0.29416 0.30043 0.30078 Eigenvalues --- 0.30581 0.31569 0.33300 0.33949 0.34247 Eigenvalues --- 0.42132 0.46296 0.64207 Angle between quadratic step and forces= 65.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019105 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 0.00000 0.00000 -0.00001 -0.00001 2.53482 R2 2.86170 0.00003 0.00000 0.00005 0.00005 2.86175 R3 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R4 2.86170 0.00003 0.00000 0.00005 0.00005 2.86175 R5 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R6 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R7 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R8 2.93523 0.00005 0.00000 0.00007 0.00007 2.93529 R9 2.92251 0.00001 0.00000 0.00004 0.00004 2.92255 R10 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 R11 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R12 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R13 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 R14 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R15 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R16 2.93523 0.00005 0.00000 0.00007 0.00007 2.93529 R17 2.07704 -0.00004 0.00000 -0.00018 -0.00018 2.07685 R18 2.07546 -0.00004 0.00000 -0.00019 -0.00019 2.07526 R19 2.72092 0.00008 0.00000 0.00020 0.00020 2.72112 R20 2.72092 0.00008 0.00000 0.00020 0.00020 2.72112 R21 2.94547 0.00003 0.00000 0.00008 0.00008 2.94554 R22 2.09026 -0.00003 0.00000 -0.00011 -0.00011 2.09015 R23 2.72870 0.00011 0.00000 0.00022 0.00022 2.72893 R24 2.09026 -0.00003 0.00000 -0.00011 -0.00011 2.09015 R25 2.72870 0.00011 0.00000 0.00022 0.00022 2.72893 A1 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A2 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A3 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A4 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A5 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A6 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A7 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87230 A8 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A9 1.90120 0.00002 0.00000 0.00017 0.00017 1.90137 A10 1.94969 0.00000 0.00000 -0.00001 -0.00001 1.94969 A11 1.85043 0.00000 0.00000 -0.00002 -0.00002 1.85041 A12 1.92728 -0.00001 0.00000 -0.00004 -0.00004 1.92724 A13 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A14 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 A15 1.92604 0.00000 0.00000 -0.00001 -0.00001 1.92603 A16 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A17 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A18 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A19 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A20 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A21 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A22 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 A23 1.92604 0.00000 0.00000 -0.00001 -0.00001 1.92603 A24 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A25 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87230 A26 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A27 1.90120 0.00002 0.00000 0.00017 0.00017 1.90137 A28 1.94969 0.00000 0.00000 -0.00001 -0.00001 1.94969 A29 1.85043 0.00000 0.00000 -0.00002 -0.00002 1.85041 A30 1.92728 -0.00001 0.00000 -0.00004 -0.00004 1.92724 A31 2.02534 -0.00003 0.00000 -0.00029 -0.00029 2.02505 A32 1.91523 0.00002 0.00000 0.00014 0.00014 1.91536 A33 1.91523 0.00002 0.00000 0.00014 0.00014 1.91536 A34 1.87252 0.00002 0.00000 0.00014 0.00014 1.87265 A35 1.87252 0.00002 0.00000 0.00014 0.00014 1.87265 A36 1.85504 -0.00006 0.00000 -0.00026 -0.00026 1.85478 A37 1.91425 -0.00001 0.00000 -0.00002 -0.00002 1.91422 A38 1.95561 -0.00001 0.00000 -0.00005 -0.00005 1.95555 A39 1.94885 0.00003 0.00000 0.00031 0.00031 1.94916 A40 1.99416 0.00000 0.00000 -0.00003 -0.00003 1.99413 A41 1.83189 -0.00001 0.00000 -0.00006 -0.00006 1.83183 A42 1.81350 -0.00001 0.00000 -0.00013 -0.00013 1.81336 A43 1.91425 -0.00001 0.00000 -0.00002 -0.00002 1.91422 A44 1.95560 -0.00001 0.00000 -0.00005 -0.00005 1.95555 A45 1.94885 0.00003 0.00000 0.00031 0.00031 1.94916 A46 1.99416 0.00000 0.00000 -0.00003 -0.00003 1.99413 A47 1.83189 -0.00001 0.00000 -0.00006 -0.00006 1.83183 A48 1.81350 -0.00001 0.00000 -0.00013 -0.00013 1.81336 A49 1.90012 0.00004 0.00000 0.00003 0.00003 1.90015 A50 1.90012 0.00004 0.00000 0.00003 0.00003 1.90015 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14140 0.00000 0.00000 -0.00006 -0.00006 -3.14146 D3 3.14140 0.00000 0.00000 0.00006 0.00006 3.14146 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00626 -0.00001 0.00000 -0.00010 -0.00010 -1.00636 D6 3.12909 0.00000 0.00000 -0.00002 -0.00002 3.12907 D7 0.98949 0.00000 0.00000 -0.00010 -0.00010 0.98939 D8 2.13551 -0.00001 0.00000 -0.00016 -0.00016 2.13535 D9 -0.01233 0.00000 0.00000 -0.00007 -0.00007 -0.01240 D10 -2.15192 0.00000 0.00000 -0.00016 -0.00016 -2.15208 D11 1.00626 0.00001 0.00000 0.00010 0.00010 1.00636 D12 -3.12909 0.00000 0.00000 0.00002 0.00002 -3.12907 D13 -0.98949 0.00000 0.00000 0.00010 0.00010 -0.98939 D14 -2.13550 0.00001 0.00000 0.00016 0.00016 -2.13535 D15 0.01233 0.00000 0.00000 0.00007 0.00007 0.01240 D16 2.15192 0.00000 0.00000 0.00016 0.00016 2.15208 D17 -0.95547 -0.00001 0.00000 -0.00009 -0.00009 -0.95556 D18 1.15810 -0.00001 0.00000 -0.00007 -0.00007 1.15803 D19 -3.09393 -0.00001 0.00000 -0.00006 -0.00006 -3.09398 D20 -3.10878 0.00000 0.00000 -0.00002 -0.00002 -3.10880 D21 -0.99521 0.00000 0.00000 0.00000 0.00000 -0.99521 D22 1.03595 0.00000 0.00000 0.00002 0.00002 1.03596 D23 1.07408 0.00001 0.00000 0.00004 0.00004 1.07412 D24 -3.09554 0.00001 0.00000 0.00006 0.00006 -3.09548 D25 -1.06438 0.00001 0.00000 0.00008 0.00008 -1.06430 D26 0.93851 -0.00001 0.00000 -0.00010 -0.00010 0.93841 D27 -3.11077 -0.00001 0.00000 -0.00020 -0.00020 -3.11097 D28 -1.08456 -0.00001 0.00000 -0.00020 -0.00020 -1.08476 D29 -1.07152 0.00000 0.00000 -0.00003 -0.00003 -1.07155 D30 1.16239 0.00000 0.00000 -0.00013 -0.00013 1.16226 D31 -3.09458 0.00000 0.00000 -0.00013 -0.00013 -3.09471 D32 3.09683 0.00000 0.00000 0.00001 0.00001 3.09684 D33 -0.95245 0.00000 0.00000 -0.00009 -0.00009 -0.95253 D34 1.07377 0.00000 0.00000 -0.00009 -0.00009 1.07368 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10271 0.00000 0.00000 0.00003 0.00003 2.10274 D37 -2.13354 0.00000 0.00000 0.00003 0.00003 -2.13351 D38 -2.10271 0.00000 0.00000 -0.00003 -0.00003 -2.10274 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 D41 2.13353 0.00000 0.00000 -0.00003 -0.00003 2.13351 D42 -2.04694 0.00000 0.00000 0.00000 0.00000 -2.04694 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95547 0.00001 0.00000 0.00009 0.00009 0.95556 D45 3.10878 0.00000 0.00000 0.00002 0.00002 3.10880 D46 -1.07408 -0.00001 0.00000 -0.00004 -0.00004 -1.07412 D47 -1.15810 0.00001 0.00000 0.00007 0.00007 -1.15803 D48 0.99521 0.00000 0.00000 0.00000 0.00000 0.99521 D49 3.09554 -0.00001 0.00000 -0.00006 -0.00006 3.09548 D50 3.09393 0.00001 0.00000 0.00005 0.00005 3.09398 D51 -1.03594 0.00000 0.00000 -0.00002 -0.00002 -1.03596 D52 1.06438 -0.00001 0.00000 -0.00008 -0.00008 1.06430 D53 -0.93850 0.00001 0.00000 0.00010 0.00010 -0.93841 D54 3.11078 0.00001 0.00000 0.00019 0.00019 3.11097 D55 1.08456 0.00001 0.00000 0.00020 0.00020 1.08476 D56 1.07152 0.00000 0.00000 0.00003 0.00003 1.07155 D57 -1.16239 0.00000 0.00000 0.00013 0.00013 -1.16226 D58 3.09458 0.00000 0.00000 0.00013 0.00013 3.09471 D59 -3.09683 0.00000 0.00000 -0.00001 -0.00001 -3.09684 D60 0.95245 0.00000 0.00000 0.00009 0.00009 0.95253 D61 -1.07377 0.00000 0.00000 0.00009 0.00009 -1.07368 D62 1.64397 0.00000 0.00000 -0.00052 -0.00052 1.64345 D63 -2.42472 0.00000 0.00000 -0.00070 -0.00070 -2.42543 D64 -0.42581 0.00001 0.00000 -0.00061 -0.00061 -0.42642 D65 -1.64397 0.00000 0.00000 0.00052 0.00052 -1.64345 D66 2.42472 0.00000 0.00000 0.00070 0.00070 2.42543 D67 0.42581 -0.00001 0.00000 0.00061 0.00061 0.42642 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.21232 -0.00001 0.00000 -0.00011 -0.00011 2.21221 D70 -2.09591 -0.00003 0.00000 -0.00032 -0.00032 -2.09623 D71 -2.21232 0.00001 0.00000 0.00011 0.00011 -2.21221 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 1.97495 -0.00002 0.00000 -0.00021 -0.00021 1.97474 D74 2.09591 0.00003 0.00000 0.00032 0.00032 2.09623 D75 -1.97496 0.00002 0.00000 0.00021 0.00021 -1.97474 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.81341 0.00000 0.00000 -0.00030 -0.00030 1.81311 D78 -0.25935 0.00000 0.00000 -0.00040 -0.00040 -0.25975 D79 -2.35863 0.00000 0.00000 -0.00028 -0.00028 -2.35891 D80 -1.81341 0.00000 0.00000 0.00030 0.00030 -1.81311 D81 0.25935 0.00000 0.00000 0.00040 0.00040 0.25975 D82 2.35864 0.00000 0.00000 0.00028 0.00028 2.35891 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000833 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-1.132627D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5143 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5143 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5545 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5533 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.5465 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1044 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1027 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5545 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1044 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1027 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1071 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5533 -DE/DX = 0.0001 ! ! R17 R(15,18) 1.0991 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0983 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4398 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4398 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5587 -DE/DX = 0.0 ! ! R22 R(16,19) 1.1061 -DE/DX = 0.0 ! ! R23 R(16,23) 1.444 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.1061 -DE/DX = 0.0 ! ! R25 R(17,22) 1.444 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.6539 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.3393 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.0067 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.6539 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.3394 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.0067 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.2819 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.2189 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.9306 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.7093 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.0217 -DE/DX = 0.0 ! ! A12 A(9,3,16) 110.4248 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.9 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.2361 -DE/DX = 0.0 ! ! A15 A(3,4,13) 110.354 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.2681 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.8302 -DE/DX = 0.0 ! ! A18 A(10,4,13) 106.1817 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.2681 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.8302 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.236 -DE/DX = 0.0 ! ! A23 A(6,5,14) 110.354 -DE/DX = 0.0 ! ! A24 A(11,5,14) 106.1817 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.2819 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.2189 -DE/DX = 0.0 ! ! A27 A(1,6,17) 108.9306 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.7093 -DE/DX = 0.0 ! ! A29 A(5,6,17) 106.0217 -DE/DX = 0.0 ! ! A30 A(12,6,17) 110.4248 -DE/DX = 0.0 ! ! A31 A(18,15,21) 116.0434 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.7344 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.7343 -DE/DX = 0.0 ! ! A34 A(21,15,22) 107.2873 -DE/DX = 0.0 ! ! A35 A(21,15,23) 107.2873 -DE/DX = 0.0 ! ! A36 A(22,15,23) 106.2862 -DE/DX = -0.0001 ! ! A37 A(3,16,17) 109.6782 -DE/DX = 0.0 ! ! A38 A(3,16,19) 112.0479 -DE/DX = 0.0 ! ! A39 A(3,16,23) 111.6609 -DE/DX = 0.0 ! ! A40 A(17,16,19) 114.2568 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9594 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.9058 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.6782 -DE/DX = 0.0 ! ! A44 A(6,17,20) 112.0479 -DE/DX = 0.0 ! ! A45 A(6,17,22) 111.6609 -DE/DX = 0.0 ! ! A46 A(16,17,20) 114.2569 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9594 -DE/DX = 0.0 ! ! A48 A(20,17,22) 103.9058 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.8689 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.8689 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9891 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9891 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.6546 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.2837 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 56.6938 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 122.3554 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.7063 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -123.2962 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.6546 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.2837 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -56.6938 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.3554 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.7063 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 123.2962 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7444 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.3541 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -177.2691 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.12 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -57.0215 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 59.3553 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 61.5402 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -177.3612 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) -60.9844 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 53.7724 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -178.2342 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -62.1407 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -61.3933 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 66.6 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -177.3065 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 177.4354 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -54.5712 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) 61.5223 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.4765 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -122.2426 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.4767 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 117.2808 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 122.2425 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -117.281 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) -0.0001 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7445 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.1201 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -61.5402 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.3541 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.0216 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 177.3613 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 177.2691 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -59.3552 -DE/DX = 0.0 ! ! D52 D(14,5,6,17) 60.9845 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -53.7723 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) 178.2344 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 62.1408 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 61.3935 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -66.5999 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 177.3066 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -177.4353 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 54.5713 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) -61.5222 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 94.1923 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -138.9265 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -24.3972 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -94.1924 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 138.9264 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 24.3971 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) -0.0001 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 126.7566 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -120.0868 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -126.7568 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0001 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 113.1565 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 120.0866 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -113.1567 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0001 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 103.9009 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -14.8596 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -135.1398 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -103.9007 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 14.8598 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 14:48:28 2017.